CFM 2010 Report

2005-09

Director’s ForewordOur History and Purpose . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .3

CFM 2010Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .7

Human Resources . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .8

New Building and Study Environment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .12

Scientific ActivityOverview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .17

Research Lines, Facilities, and Highlights 2005-09

Chemical Physics of Complex Materials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .18

Electronic Properties at the Nanoscale . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .32

Photonics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .46

Polymers and Soft Matter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .60

ISI Publications 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .74

Workshops and Conferences 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .120

Higher EducationMaster’s in Nanoscience and PhD Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .124

Theses 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .125

20102005-09

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Our History and Purpose

The Materials Physics Center (“Centro de Física de Materiales”, CFM) is a joint centerof the Spanish National Research Council (CSIC) and the University of the BasqueCountry (UPV/EHU). The CFM is part of a network of Materials Science Institutes ofthe CSIC and its research activity is focused on the physical aspects of basic materials science in general.

The CFM is still very young. It was created in 1999 from the nucleus of a small Unit of Re-

search (“Unidad Asociada”) which was previously established (1996) between the Materials

Physics Department of the University of the Basque Country and the Institute of Materials

Science of the CSIC in Madrid. Initially, the CFM was named Materials Physics Unit (“Unidad

de Física de Materiales”, UFM). The creation of the UFM was formally approved by the Pres-

ident of the CSIC, Cesar Nombela Cano, and the President of the UPV/EHU, Pello Salaburu

Etxebarria, in January 1999, with the support of Inaxio Oliveri Albisu, then Minister of Edu-

cation, Universities and Research of the Basque Government. Professor Pedro Miguel

Echenique was the first Director of the UFM until April 2001. As Deputy Director, I then took

over the responsibility as the new Director.

In 1999, when the UFM was established, all the research positions belonged to the Univer-

sity of the Basque Country, apart from one new position (tenured scientist) from the CSIC.

The agreement at that time was to gradually equilibrate the situation in the near future.

One crucial step ahead for the consolidation of the CFM was the approval in 2005 of the

Director’s Foreword

CFM 3

Action Plan (2005-2009) for the Materials Science centers of the CSIC. Thanks to this plan,

12 new tenured scientist positions were allocated at the CFM and new investments in infra-

structures were also approved, including an independent building for the CFM. This building

of approximately 4,500 square meters has been constructed on the grounds of the Campus

of Gipuzkoa in Donostia-San Sebastián thanks to an agreement between the CSIC and the

UPV/EHU established in April 2007 by the President of the CSIC, Carlos Martínez Alonso, and

the President of the UPV/EHU, Juan Ignacio Pérez Iglesias. This building was finished and

opened in June 2010. The end of the crucial Action Plan (2005–2009) for the CFM coincides

with the 10th anniversary of the creation of this Center. This is the reason we decided to

produce this special report which also celebrates the opening of the new building.

Currently, 35 scientists from both the CSIC and the UPV/EHU, form the scientific staff of the

Center. Three permanent positions of the UPV/EHU are directly supported by contracts with

the Ikerbasque Foundation of the Basque Government. Taking into account the technical

and administrative positions, and postdocs and PhD students, the total number of people

working at the CFM is nowadays of the order of 100, reaching the critical mass of similar in-

ternational centers. Different laboratories and experimental facilities are available in the new

building, focusing on the morphology and electronic properties of nano-structured mate-

rials, polymers and soft matter, and photonic materials. An important part of the scientific

activity of the CFM is also devoted to the theory and computational materials science. To

take advantage of the current capabilities of the Center and build synergies between exper-

imental and theoretical and modeling activities, the scientific life of the Center is organized

around four problem-oriented departments or research lines: Chemical Physics of Complex

Materials, Electronic Properties at the Nanoscale, Photonics, and Polymers and Soft Matter.

We are also involved in training and education, participating actively in the Master’s in

Nanoscience and PhD Program of the University of the Basque Country.

Director’s Foreword

4 CFM

After the first ten years of activity and with the occasion of celebrating theopening of the new building and facilities, it is time to thank all those whohave participated in this adventure for the great effort made overcomingsometimes quite difficult situations.

Many thanks to the different institutions which made this adventure possible, in particular

the Spanish National Research Council and the University of the Basque Country. We also

acknowledge the support provided by the Department of Education, Universities and Re-

search of the Basque Government through the BERC program. Last but not least, we want

to thank Donostia International Physics Center (DIPC) for its continuous support and espe-

cially their generosity hosting scientists and the use of facilities during a time when the CFM

building was not available.

Spurred by the results obtained until now, I believe the opening of the new building and fa-

cilities marks the moment. We now face the challenge of developing the CFM into a pow-

erful international center for basic research and to strengthen our capabilities by building

synergies and partnerships with other centers and institutions. Moreover, due to the strong

university component of the CFM, we have the opportunity to become a privileged agent

in training and educating future scientists in the area of materials science. We also plan to

continue publicizing the latest scientific developments and giving young people a taste for

science in the framework of outreach programs. These are our goals for the future.

Juan Colmenero

CFM 5

Our History and Purpose

CFM 2010

CFM 7

Organization

The Board of Direction formed by the Director, the Deputy Director and the General Secretary.

The CFM Board formed by the Board of Direction plus the coordinators of each of the four sci-entific research lines, as well as one representative from Administration and Technical Services.

The Scientific Council formed by scientific staff positions, including both CSIC and UPV/EHUpositions.

Research at the CFM addresses different aspects of condensed matter physics and materials sci-

ences. Trying to exploit the capabilities of researchers at the CFM and in an effort to build syner-

gies between experimental and theoretical and modeling activities, the scientific life of the Center

is organized into four problem-oriented lines of research: Chemical Physics of Complex Mate-

rials, Electronic Properties at the Nanoscale, Photonics, and Polymers and Soft Matter.

Research Lines

Governing Board

Board of DirectionCFM Board Scientific Council

Research Lines

Administration

Chemical Physics ofComplex Materials

Electronic Properties at the Nanoscale Photonics

Polymers and Soft Matter

Technical Services

8 CFM 2010

Human Resources

DIRECTIONJuan Colmenero de León, DirectorRicardo Díez Muiño, Deputy DirectorAngel Alegría Loinaz, General Secretary

MANAGEMENTStaffTimoteo Horcajo De Frutos, Manager, CSICElixabete Mendizabal Ituarte, Executive Secretary, UPV/EHU

Non-permanent members Maria Carmen Alonso Arreche, Administrative, CSIC Jae TecMaría Formoso Ferreiro, Administrative, BERC - MPCJose María Ugarte Portugal, Administrative, CSIC Jae Tec

COMPUTING SERVICESStaffIñigo Aldazabal Mensa, Computer Center Manager, CSIC

Non-permanent members Garikoitz Bergara Ferreiro, IT Systems Technician, CSIC Jae TecZuriñe Lerchundi Gete, IT Systems Technician, CSIC Jae Tec

TECHNICAL SUPPORTStaffSilvia Arrese-Igor Irigoyen, Technician I+D+I, CSICLuis Botana Salgueiros, Technician I+D+I, CSIC

Non-permanent members Maria Isabel Asenjo Sanz, Technician, CSIC Jae TecJurgi Blanco Perez, Technician, CSIC Jae Tec

2010 CFM 9

Scientific Personnel

CHEMICAL PHYSICS OF COMPLEX MATERIALSStaffMaite Alducin Ochoa, Tenured Scientist, CSICAndrés Arnau Pino, University Professor, UPV/EHURicardo Díez Muiño, Tenured Scientist, CSICIñaki Juaristi Oliden, Associated Professor, UPV/EHUEnrique Ortega Conejero, University Professor, UPV/EHUCelia Rogero Blanco, Tenured Scientist, CSICDaniel Sánchez Portal, Research Scientist, CSICFrederik Michael Schiller, Tenured Scientist, CSICLucia Vitali, Scientist, UPV/EHU - IKERBASQUE

Non-permanent membersPostdoctoral ResearchersNora González Lakunza, UPV/EHUGeethalakshmi Kanuvakkarai Rangaswamy, CSICPetr Koval, CSICLudovic Martin, DIPC Manfred Matena, DIPC Miguel Angel Muñoz Márquez, UPV/EHUSantiago Rigamonti, DIPC

PhD StudentsZakaria M. Mohammed Abdelfattah, CSIC Jae PredocGiuseppe Foti, CSIC Jae PredocItziar Goikoetxea Martínez, CSIC Jae PredocElizabeth Goiri Little, DIPCElton José Gomes Dos Santos, CSIC Jae PredocRubén González Moreno, MICINNNatalia Koval, CSIC Jae PredocMaider Ormaza Saezmiera, GV-EJMarina Quijada Van den Berghe, DIPC Remi Vincent, DIPC

ELECTRONIC PROPERTIES AT THE NANOSCALEStaff Andrés Ayuela Fernández, Research Scientist, CSICAitor Bergara Jauregi, Associated Professor, UPV/EHUF. Sebastian Bergeret Sbarbaro, Tenured Scientist, CSICMiguel Angel Cazalilla Gutierrez, Tenured Scientist, CSICEugene Chulkov, University Professor, UPV/EHU

2010

10 CFM 2010

Human Resources

Pedro Miguel Echenique Landiribar, University Professor, UPV/EHUJose María Pitarke De la Torre, University Professor, UPV/EHUAngel Rubio Secades, University Professor, UPV/EHU

Non-permanent membersPostdoctoral ResearchersVito Despoja, CSICMaia García Vergniory, UPV/EHUMiguel Angel Gosalvez, UPV/EHUAmilcare Iacomino, CSICAnnapaola Migani, CSICDuncan John Mowbray, DIPCPawel Rejmak, DIPCBruno Rousseau, CSIC

PhD StudentsAli Akbari, CSIC Jae PredocJoseba Alberdi Rodríguez, UPV/EHUXavier Andrade Valencia, UPV/EHU Fulvio Berardi, CSIC Jae PredocAlison Crawford, DIPC Juan Pablo Echeverry Enciso, CSIC Jae PredocIon Errea Lope, GV-EJ Leonardo Andrés Espinosa Leal, CSIC Jae PredocJohanna Fuks, MICINNJulen Ibáñez Azpiroz, GV-EJ Eneko Malatsetxebarria Elizegi, CSIC Jae PredocMiguel Martínez Canales, GV-EJAsier Ozaeta Rodríguez, CSIC Jae PredocXabier Zubizarreta Iriarte, DIPC

PHOTONICSStaff Javier Aizpurua Iriazabal, Tenured Scientist, CSICRolindes Balda De la Cruz, University Professor, UPV/EHUJoaquin Fernández Rodríguez, University Professor, UPV/EHUYuri Rakovich, Scientist, UPV/EHU - IKERBASQUEAlberto Rivacoba Ochoa, University Professor, UPV/EHUNerea Zabala Unzalu, Associated Professor, UPV/EHU

Non-permanent membersPostdoctoral ResearchersPablo Albella Echave, EU Jianing Chen, CSIC Rubén Esteban Llorente, EU Diana Savateeva, BERC - MPC Daniel Sola Martínez, CSIC

PhD StudentsMohamed Ameen Poyli, DIPC Aitzol Imanol Garcia Echarri, CSIC Jae Predoc

2010 CFM 11

Scientific Personnel

Nicolas Large, DIPC Olalla Pérez González, DIPC Asier Zugarramurdi Camino, CSIC Jae Predoc

POLYMERS AND SOFT MATTERSStaffAngel Alegría Loinaz, University Professor, UPV/EHUFernando Alvarez González, Associated Professor, UPV/EHU Arantxa Arbe Méndez, Professor of Research, CSICDaniele Cangialosi, Tenured Scientist, CSICSilvina Cerveny Murcia, Tenured Scientist, CSICJuan Colmenero de León, University Professor, UPV/EHUAngel Moreno Segurado, Tenured Scientist, CSICJosetxo Pomposo Alonso, Scientist, UPV/EHU - IKERBASQUEGustavo Ariel Schwartz Pomeraniec, Tenured Scientist, CSIC

Non-permanent membersPostdoctoral ResearchersFabienne Barroso Bujans, CSIC Virginie Boucher, DIPC Lorea Buruaga Lamarain, BERC - MPC Siddhart Gautam, DIPC Reidar Lund, DIPC Jon Otegui de la Fuente, GoodyearSara Emanuela Pagnotta, CSIC Lokendra Pratap Singh, DIPC

PhD StudentsPetra Bacova, ECMarco Bernabei, DIPC Sara Capponi, DIPC Lourdes Del Valle Carrandi, GV-EJYasmin Khairy, MICINNMohammed Musthafa Kummali, UPV/EHU Mario Lechner, DIPC Irma Pérez Baena, CSIC Jae PredocSandra Plaza García, DIPC Ana Sánchez Sánchez, BERC - MPC Zakaria Slimani, DIPC Tuukka Verho, Finland Government

OTHER POS IT IONSStaff Juan María Alberdi Garitaonaindia, Associated Professor, UPV/EHUJuan José Del Val Altuna, Associated Professor, UPV/EHUIsabel Tellería Echeverría, Associated Professor, UPV/EHU

Non-permanent memberPostdoctoral ResearcherGloria Arantxa Rodríguez Aranda, CSIC

2010

The new building is strategically situated in the Campus of Gipuzkoa of the University of the

Basque Country in Donostia-San Sebastián, Spain. It is surrounded by various research centers

and institutes. The building itself has four stories with approximately 4,500 square meters of

floor space distributed as: main offices for directive and management

personnel, office space for 120 people, 13 laboratories, two seminar

rooms, a fully-equipped auditorium, library with computer access

and study area, higher eductation study hall, two computer centers,

storage area, repair facilities, and kitchen with dining area.

New Building andStudy Environment

12 CFM 2010

Partial aerial view of the Campus of Gipuzkoa of the University of the Basque Country with the CFM centered.Just some of the other centers that surround CFM are: upper left, Donostia International Physics Center (DIPC),opposite, the Faculty of Chemistry and bottom right is the R&D Joxe Mari Korta Center.

Welcome to the CFM

14 CFM 2010

Master’s RoomAuditorium

Student Offices

Seminar Room

Office

New Building and Study Environment

Laboratory

2010

2010 CFM 15

Scientific Activity2005-09

Scientific research is at the core of CFM activity. Experimental and theoretical

research groups at the CFM address different aspects of condensed matter

physics and materials sciences. Recently, a total redistribution of scientific efforts

has been made and the internal structure of the Center has been redefined.

What was before a research center with a methodology-oriented structure has now become aresearch center with a problem-oriented structure. Theoretical and experimental groups areteamed up to optimize efforts. The four lines of research through which the CFM scientific lifeis currently organized are: Chemical Physics of Complex Materials, Electronic Properties at theNanoscale, Photonics, and Polymers and Soft Matter.

Our goal at CFM is to produce high-quality scientific work and disseminate the findings by meansof high-impact channels. We can proudly say that this goal is being achieved both quantitativelyand qualitatively. Science developed at the CFM is often at the frontier of research in severalphysics and chemistry subdisciplines. Although the number and impact of scientific publicationsare just indicators and not results in themselves, let us include here the number of ISI scientificarticles published by CFM researchers in the period 2005-09 (see table below) as an example ofthe extent of CFM activity. We also incorporate in the table the number of citations received byarticles published by CFM researchers since the opening of the Center in 2000, as an example ofthe impact of the published research. The average impact factor of the published articles (calcu-lated from the impact factors of the journals) is shown as well.

On the following pages, we provide a brief description of each of the four problem-orientedlines of research, their research facilities and scientific highlights representative during the periodof 2005-09. A complete list of the ISI scientific papers published by CFM researchers in this periodis also included later in this report together with a list of the scientific workshops organized byCFM members. Other scientific publications (edited books, book chapters, non-ISI articles, etc.)are not listed for the sake of brevity.

CFM 17

2005 2006 2007 2008 2009 Total

No. of Articles 97 105 122 117 141 582

No. of Citations 1,572 1,857 2,316 3,086 3,357 12,188

Average Impact Factor 3.3 3.7 3.6 3.4 3.8 3.6

Chemical Physics ofComplex Materials

This theoretical and experimental line addresses the structural and electronic properties of com-

plex nanostructured materials. The main focus is in understanding the properties and formation

of nanostructured self-assembled surfaces and other types of nanostructures. In general, we

study the interaction of molecular and atomic adsorbates with surfaces and nanostructures, and

the reactivity of these adsorbates.

The line is composed by three different sublines of research, namely, two theoretical groups and

one experimental laboratory, with a high degree of complementarity. They are as follows:

Modelization and Simulation, devoted to the theoretical study of the electronic and structural

properties of complex materials using first-principles methods, and to the development of effi-

cient computational tools to perform such studies. This subline aims to develop and improve ef-

ficient computational tools to study, from first-principles, the electronic and physico-chemical

properties of clean and decorated surfaces and nanostructures. Special attention is devoted to

the interaction of complex molecules with metallic surfaces and the transport properties through

the molecular junctions formed by these molecules.

Spectroscopy and Microscopy at the Nanoscale, devoted to the study of the properties of novel

nanostructured materials prepared using a surface science approach and studied using scanning

tunnelling (STM), atomic force microscopy (AFM) and several photoemission techniques, includ-

ing angle-resolved photoemission. This subline aims to provide the complete structural and elec-

tronic characterization of nanostructured systems with atomic resolution using scanning probe

microscopies and photoemission. Special attention is given to self-assembled nanostructures

like stepped surfaces and supramolecular assemblies.

Gas/Solid Interfaces, devoted to the theoretical study of the dynamics of physical and chemical

processes at surfaces using molecular-dynamics simulations based on the information from first-

principles calculations. This subline of research aims to understand from first-principles the mech-

anisms that determine the reactivity of simple adsorbates on surfaces and nanostructures and

to achieve the ability and precision to theoretically predict the outcome of these chemical reactions.

Research Lines

18 CFM SCIENTIFIC ACTIVITY

2010

Financial support has been provided by various resources. Among them are: IT-366-07, IT-257-07,MAT2010-21156-C03-00, and FIS2007-6671-C02-00.

The general objective of this line is to study the interplay between the electronic properties and

the structure and reactivity of low-dimensional complex systems, like clean and decorated sur-

faces and nanostructures. In this respect, the complementary character of the three sublines is

evident. For example, a correct interpretation of the scanning tunnelling images and photoemis-

sion data obtained in the Spectroscopy and Microscopy at the Nanoscale laboratory frequently

needs the confrontation with the results of theoretical simulations performed, like those by the

Modelization and Simulation group. Thousands of first-principles simulations are also needed to

accurately determine the landscape of the interaction of simple molecules and atoms with sur-

faces. This is a necessary input for the molecular dynamics simulations that the Gas/Solid Interfaces

group performs to characterize the reactivity of different systems.

The feedback between theory and experiments is the backbone of outstanding research. A great

advantage of this line is its combined theoretical and experimental character. The daily interaction

between experimentalists and theorists allows them to tackle common challenges in a much

more productive way.

CURRENT ACTIV IT IES

Study of the interaction of atomic and molecular adsorbate with surfaces

Electronic properties of adsorbates, adlayers, complex nanostructured surfaces and other types of nanostructures.

Interplay between structural properties and electronic states in various nanostructures and low dimensional objects.

Non-adiabatic processes and electron dynamics in chemical processes at surfaces.

Development of new and more efficient tools for ab initio electronic structure calculations

Quantum transport through nanostructures.

Combination of microscopies and spectroscopies at the atomic scale in the same experimental setup.

SCIENTIFIC ACTIVITY CFM 19


Ultra-low Temperature Scanning Tunneling Microscopy LabA combined AFM/STM instrument capable of scanning atomic forces and tunneling current simultaneously at 1 K (equipment acquired, to be assembled during 2011).

High Resolution Angle Resolved Photoemission LabA combined ARPES/STM system with a double prep-chamber, which permits separate and joint ARPES/STM experiments. The ARPES chamber is an ultra-high resolution (0.1 degree, 5 meV) system, able of measuring solid samples down to 20 K.It is fully operating separately. The junction is expected at the end of 2011.

Surface Chemistry and Magnetism LabTwo separate STM/X Ray Photoemission (XPS) and STM/Magneto Optic Kerr Effect (MOKE)chambers for surface chemistry and surface magnetism experiments, respectively. It is still in its development stage: the XPS/STM does not have the STM part and the MOKE/STM is missing the MOKE part.

Computing Facilities for Ab initio Calculations and Other Simulation MethodsSeveral computing clusters at CFM and other institutions (such as DIPC) under collaborative research.

Several scientific codes for ab initio calculations (DFT based on plane waves and local orbitals, quantum chemistry, quantum Monte Carlo), as well as other computational andgraphic packages.

Development of Scientific SoftwareDevelopment of scientific software for ab initio calculations as well as for other methodologies, including packages freely distributed to the scientific community (e.g., the SIESTA code developed in collaboration with other institutions).

Our Research Facilities

Chemical Physics of Complex MaterialsChemical Physics of Complex Materials


2010

In this work, we address the changes in the electronic structure of donor-acceptor mo-

lecular mixtures with respect to that of the isolated components. The changes arise as a

consequence of the modified interactions in the supramolecular layers, whose under-

standing is crucial for a better control of the self-assembly processes on surfaces.

Charge transfer processes between donor–acceptor complexes and metallic electrodes are atthe heart of novel organic optoelectronic devices such as solar cells. In fact, molecular dyadsallow the development of new architectures according to a win-win design strategy, thanks tothe varied properties offered by organic semiconductors. On the one hand, the optical sensitivityof the photovoltaic cell can be tuned to the environmental light conditions by appropriate choiceof the molecular pair. On the other hand, the intermolecular interactions can be trimmed bychemical functionalization of the respective molecules, in order to optimize the molecular cou-pling in the supramolecular assembly. The bottleneck of this emerging technology is representedby the interface with the supporting metal contact, where the charge signal is extracted. Moststudies on interfacial electronic properties, which are crucial factors for charge carrier injection/ex-traction and thus for the functionality of organic based optoelectronic devices, have been per-formed on model single-component molecular layers on metals. In spite of the expected keyrole of nanostructured donor–acceptor systems in future development of organic devices, thesehave been mostly studied from a structural and only scarcely from an electronic point of view.Here we show that the charge transfer and the chemical properties of metal-organic interfacesbased on single component organic layers cannot be naively extrapolated to the new molecularenvironments of supramolecular architectures, such as donor–acceptor binary assemblies. As aconsequence, a detailed atomistic understanding of the hybrid junction between electrode andorganic mixture (both from an electronic and structural point of view) is required for a rationaldesign of functional donor–acceptor nanostructures with optimized properties.

Our study focused on binary supramolecular nanostructures on copper (111) surfaces, compris-ing perfluorinated copper-phthalocyanines (F16CuPc) and diindenoperylene (DIP). The electronicand crystalline properties have been addressed by means of scanning tunnelling microscopy(STM), synchrotron radiation spectroscopy measurements including valence-band (UPS), highresolution core-level photoelectron spectroscopy (XPS), as well as near edge X-ray absorptionfine structure (NEXAFS), and state-of-the-art ab-initio calculations.

Supramolecular environment-dependent electronic properties of metal-organic interfacesD.G. de Oteyza, J.M. García-Lastra, M. Corso, B.P. Doyle, L. Floreano, A. Morgante, Y. Wakayama, A. Rubio and J.E. Ortega

Advanced Functional Materials 19, 3567 (2009)

Highlight


Upon deposition of both molecules on the clean surface, these mix into a highly crystalline binarylayer (Fig. 1), independently of whether the molecules are co-deposited or evaporated sequen-tially. The driving force behind this pronounced tendency to mix can be found in the greatly en-hanced intermolecular interactions arising from the formation of multiple C-H···F-C hydrogenbonds in the binary layers. Most interestingly, the modified intermolecular interactions are ac-companied by changes in the electronic coupling between molecules and substrate. In referenceto the associated single component layers, the new supramolecular environment of the binarymixture causes the donor molecule (DIP) to decouple electronically from the metal surface, whilethe acceptor (F16CuPc) suffers strong hybridization with the substrate (Fig. 1). The former causesthe DIP-Cu(111) charge transfer to decrease, as evidenced by XPS and NEXAFS, and further sup-ported by theoretical calculations (Fig. 2). UPS measurements and calculations also show howthe d3z

2–r

2 –like wave-functions of the Cu atoms in close contact with the organic overlayer hy-bridize with the F16CuPc in the binary layer.

With this work we shed new light on the complex correlations between intermolecular and mol-ecule–substrate interactions, and thereby take a step forward towards a better understandingof the self-assembly processes on surfaces.

2009


Figure 1. STM images depicting the crystalline structure of single component DIP, F16CuPc as well as of binary layers. Superimposed on the images arethe projected density of states on the respective occupied and unoccupied molecular orbitals closestto the Fermi edge. Their pronounced change ofwidth gives evidence of the modified electronic coupling with the substrate in the mixed layer.

Figure 2. Experimental (symbols) and fitted (lines) C K-edge NEXAFS spectra of single component DIP,F16CuPc and binary layers, together with the fit components. For the binary mixture, a zoom into theabsorption edge region evidences the shift of the experimental spectra (in particular of the DIP com-ponents) with respect to the expected curve (average of F16CuPc and DIP spectra) if no electronicchanges took place in the mixture. Additionally shown are the calculated differences in electronic den-sity with respect to the isolated molecules for F16CuPc and DIP in the single-component and binary lay-ers. The major changes upon molecular mixture take place for DIP, showing a reduced charge transfer.


A combined STS and DFT study of the interface between the monolayer of donor-accep-

tor TTF-TCNQ complex and a Au(111) substrate reveal that organic-metal dispersing hy-

brid bands, that have both metal and molecular character, are formed at the interface as

a result of a complex mixing between molecular orbitals, mainly through TTF, and metal

states. These results suggest that, by tuning the components of such molecular layers,

the dimensionality and dispersion of organic-metal interface states can be engineered.

The use of organic thin films in electronic devices requires the existence of electronic bands withhigh conduction properties, but, organic materials inherently have narrow bands and low elec-tron mobility due to their weak intermolecular interactions. Organic-inorganic hybrid materialshave been proposed as the ideal framework to merge the high carrier mobility of metals withthe advantageous properties of organic materials. However, this approach remains sustained inempirical bases. A molecular scale conceptual picture of the cross talk between organic andmetallic states in the formation of organic-metal (OM) hybrid bands is still missing.

Scanning tunneling microscope (STM) experiments, carried in ultrahigh vacuum and low tem-perature, show that TTF and TCNQ deposited on Au(111) self-assemble into mixed domains ofalternating rows of donor and acceptor species with a 1:1 stoichiometry. In contrast to the TTF-TCNQ molecular solid bulk phase where molecules are π-stacked, here they lie parallel to thesurface, as we can determine from their intramolecular structure [Fig. 1a)]. Such adsorption struc-ture is confirmed by first principles calculations. The relaxed geometry of the TTF-TCNQ layer onAu(111) [Fig. 1b)-c)] shows that the molecular layer is bonded to the gold substrate trough theTTF. However, the most interesting properties of this OM system are revealed by scanning tun-neling spectroscopy (STS) measurements.

In this work, we show that OM hybrid bands are formed at the interface between the donor-ac-ceptor TTF-TCNQ complex and the Au(111) substrate. The bands combine a reduced dimension-ality imprinted by the overlayer structure with a large dispersion reminiscent of its metalliccharacter. By means of a combined STS and density functional theory (DFT) study [Fig. 2], wefind that the bands originate from a complex mixing of metal and molecular states. While theTCNQ is essentially unperturbed by the underlaying surface, the TTF is hybridized with theAu(111) surface. The result is the formation of two interface bands with both molecular andmetal character. They exhibit a free-electron metal-like dispersion and the anisotropic structureof the molecular layer.

This study allows us to obtain a conceptual understanding about the formation of OM hybridbands. Our results suggest that tuning the strength of donor-metal interaction or spacing be-tween the TTF rows may allow one to engineer the organic-inorganic interface band structureand, hence, the functionality of the molecular thin film.

Formation of dispersive hybrid bands at an organic-metal interfaceN. Gonzalez-Lakunza, I. Fernández-Torrente, K.J. Franke, N. Lorente, A. Arnau, J.I. Pascual

Physical Review Letters 100, 156805 (2008)

Highlight


2008


Figure 2. At the left part, the calculated band structure of TTF-TCNQ on Au(111) is shown, where thestates that have some interface character has been coloured. Two bands can be distinguished: ingreen, a band that disperses along the molecular rows, and that has mainly metal character as it canbe seen in the spatial charge distribution at Γ shown in the inset; and in red, a band with a bi-dimen-sional dispersion, mix of TTF and Au. At the right part, the experimental STS spectra taken onto TTF,in red, and onto TCNQ, in green, show two distinct features, IS1 and IS2, that are associated to thetwo calculated interface bands.

Figure 1. a) STM image with intramolecular resolution of the TTF-TCNQ mixed domain (V = 0.3 V; I =0.4 nA). The molecular structure of TTF and TCNQ resembles the shape of the respective HOMO andLUMO. b) Simulated constant current STM image (V = 1.0 V) using the Tersoff-Hamman approach onthe DFT optimzed geometry shown in c). c) The vectors a1 and a2 define the commensurate surfaceunit cell and the inset correspond to the SBZ.


Using first-principles simulations of the electronic structure, based on the time-depen-

dent density-functional theory, we have calculated the rate of energy transfer from a

moving proton and antiproton to the electrons of an insulating material, LiF. The elec-

tronic stopping power, i.e., the energy transferred to the electrons per unit path length,

presents a threshold velocity of ~0.2a.u.. Consistent with recent experimental observa-

tions, the energy loss by protons becomes negligible below this value for LiF. We find that

the projectile energy loss mechanism is observed to be extremely local and that results

similar to those of the solid can be obtained using a minimal Li6F5+ cluster.

The dramatic and slow death of Alexander Litvinenko, the ex soviet agent, after poisoning withtiny amounts of polonium, represents an example of the substantial damage produced in matterby ions shooting through it. In addition to its effect on living matter, this kind of damage is sourceof concern regarding the durability of materials designed for plasma containment in nuclear fu-sion, or of the ones used safely to host nuclear waste, hopefully for millions of years. Materialsswell and crack when subjected to such ordeals, but they do it differently depending on theirchemical nature. Theoretical simulations complementing indirect experiments are extremely im-portant to understand and successfully predict these behaviors, given the fact that direct exper-imentation over millions of years exceeds the duration of a PhD project in most universities. Akey for these simulations is the knowledge of the way hot electrons get in matter while a pro-jectile traverses it, since that crucially determines how atoms interact with each other, and thusthe response of matter. The rate of this energy uptake by electrons depends on the speed of theprojectile. It happens to be very poorly characterised for insulating matter at relatively low ve-locities due to experimental difficulties. So much so, that even the fact on whether there is a ve-locity threshold is unclear, meaning whether the energy transfer is quite suppressed below agiven velocity. This is critical for the ceramic materials proposed for nuclear waste containment:the velocity of typical decaying nuclei happens to be very much around the hypothetical thresh-olds for these materials.

Electronic stopping power in LiF from first principlesJ.M. Pruneda, D. Sanchez-Portal, A. Arnau, J.I. Juaristi, and E. Artacho


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Following pioneering work for the stopping power of clusters of simple metals, the present workproposes a direct way of obtaining the needed information using time-dependent first-principlescalculations. We have studied the case of protons shot through lithium fluoride, the best studiedsystem in the field, obtaining promising agreements with what is experimentally known (like theratio between the stopping powers of protons and antiprotons). Our results support the velocitythreshold idea, including fair quantitative estimates. Some of them are shown in Figure 1. Thestudy opens the field for analogous studies on materials of interest for nuclear engineering, wastecontainment, and biomedicine.


2007

Figure 1: Red and open circles show, respectively, our calculations for protons and antiprotons usingonly the orbitals linked to the Li and F atoms as a basis set. Red triangles show the results using amore complete basis set that includes s and p orbitals linked to the protons. Open squares show theexperimental results for protons multiplied by a 1/2 factor to take into account the effects of chan-nelling conditions, for which the calculations are performed. The inset shows the energy loss for pro-tons colliding with a Li6F5

+ cluster. The similar behavior of the curves for the minimal cluster and thesolid indicates the locality of the energy loss processes.


Dissociation of N2 on tungsten is considered as an emblematic example on how chemical

reactivity can dramatically depend on the crystal surface structure. Low energy N2 mole-

cules easily dissociate on W(100) but not on W(110). This remarkable difference in reac-

tivity has been conventionally attributed to the respective non-activated and activated

characters of the two processes. Contrarily to expectations, the present study, that repro-

duces the experimental reactivity, shows that dissociation is indeed non-activated in both

surfaces.

Metal surfaces are effective chemical agents capable of adsorbing and/or dissociating moleculesimpinging from the gas phase, among other processes. Chemical reactivity on a surface dependson numerous factors, including temperature and pressure conditions. There is also an intrinsicfeature of the metal surface that can play a dramatic role in its chemical activity, namely the crys-tal surface structure. An emblematic example of this is the dissociation of nitrogen moleculeson tungsten surfaces. While dissociation is considerable for vanishingly small beam energy onthe W(100) surface, it is roughly two orders of magnitude smaller at T=800K on the W(110) face(see Figure 1).

It has been shown that the high reactivity on the (100) surface is associated with the fact thatthe N2/W(100) system is non activated, i.e., there exist paths leading to dissociation without anyenergy barrier. The efficiency of dissociation in this case is due to dynamic trapping: when ap-proaching the surface, energy is transferred from perpendicular motion to other degrees of free-dom so that the molecule cannot “climb” back the potential slope toward vacuum. On the (110)surface of W, however, the dissociation probability curve shows a S-like behavior. The probabilityis practically zero at low incidence energies and then increases with the incidence energy in twosteps, first rather quickly and next smoothly until reaching a saturation value. This behavior isusually associated with an activated system, i.e., no path leads to dissociation without overcom-ing a energy barrier. According to this picture, the unequal role of the (100) and (110) faces of Won the dissociation of low energy N2 molecules would be a direct consequence of the activatedand non-activated characters, respectively, of the two processes.

Why N2molecules with thermal energy abundantly dissociate on W(100) and not on W(110)M. Alducin, R. Díez Muiño, H.F. Busnengo, and A. Salin


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Classical dynamics calculations performed on an ab initio six dimensional potential energy surfacethat describes the molecule surface interaction, have recently contravened this picture. Dissoci-ation is non-activated on both surfaces. The striking difference in reactivity between the twofaces is neither a consequence of the final state in the chemisorption process, a factor that isoften stressed for these reactions. The big difference in the dissociation probability arises fromthe characteristics of the potential energy surface in the entrance channel, i.e., at large distancesfrom the surface. The access to the precursor well, from which dissociation may eventually takeplace, is possible in the (110) surface for just a small number of trajectories while it is widely openin the (100) surface (see Figure 2). This strong influence of the long-distance interaction on surfacereactivity introduces an unconventional and alternative view on the mechanisms driving gas/sur-face reaction dynamics in the thermal energy range, precisely the regime under which most tech-nological applications are conducted.

2006

Figure 1: Experimental sticking coeffi-cient for N2 on W(110) (left panel) andW(100) (right panel) as a function ofthe molecular incidence energy. Dataare extracted from the literature.

Figure 2: Classical dynamics calculations show that for thermal molecules, dissociation proceed inboth surfaces through a precursor well in which molecules are temporally trapped. The low reactivityon the W(110) surface is simply a consequence of the small number of trajectories that can accessthe well. As a result, the dissociating probability is practically determined by the probability of themolecules to get closer than 3Å from the surface. This is shown in the right panel that compares theprobabilities to reach Z=3.25 Å and Z=2.0 Å with the final sticking probability for both surfaces,W(100) and W(110).



We investigate the interplay between surface electronic states and geometric structure

in the Ag/Cu triangular dislocation network. Experiments involve Scanning Tunneling Mi-

croscopy and Angle Resolved Photoemission with synchrotron radiation, and these are

compared with model theoretical calculations. Distinct one-monolayer (incommnesurate)

and two-monolayer (commensurate) lattices suggest the presence of structural instabil-

ities that give rise to two-dimensional Fermi surface nesting and gap opening. Simple

elastic/electronic energy arguments explain the experimental observations.

Nanostructures exhibit exotic electronic and magnetic properties due to their reduced dimen-sions. New phases appear that do not have a bulk counterpart, e.g., incommensurate phases,which can drive structural phase transitions. They are particularly important in the context of co-operative phenomena like superconductivity, or spin and charge density wave transitions. In-commensurate phases appear upon Fermi surface nesting, i.e. by slightly forcing the crystallattice to make the Fermi surface fit the Brillouin zone. This allows a band gap to open up at theFermi energy, thereby lowering the electronic energy. CFM researchers have recently providedclear evidence for Fermi surface nesting and surface state driven stabilization of the 2D incom-mensurate 9.5x9.5 Ag monolayer (ML) grown on Cu(111).

The 1 ML Ag/Cu(111) system is an interesting example of layer-by-layer growth in large (13%)mismatched materials. In this case, the Ag monolayer wets the substrate and forms a compressed,out-of-registry 9.5x9.5 superstructure, with a lattice compression of 1.1% with respect to the bulkAg(111) plane. The question arises why the system favors the out-of-registry 9.5x9.5 structure inthis case, instead of, for instance, the registry 9x9 with only 0.4% lattice compression, which is in-deed observed in 2 ML Ag/Cu(111). Using high-resolution, angle-resolved photoemission Schilleret al. have observed a Fermi gap to open in the out-of-registry 9.5x9.5 ML, by contrast to a gaplesssurface band observed in the registry 9x9 superstructure of the 2 ML Ag film. This result suggeststhat the compresed 9.5x9.5 incomensurate phase may be stabilized by such Fermi surface gap,and hence by the subsequent electronic energy gain.

Figure 1(a) shows the Scanning Tunneling Microcopy (STM) image for a ML thick Ag stripe grownon Cu(111) at 300 K. The work was carried out in the VT Omicron set-up in the CFM. The Ag is de-posited on top of a Cu(111) single crystal held at 150 K and then shortly annealed to 300 K. This

Interplay between electronic states and surface structure in Ag layersF. Schiller, J. Cordón, D. Vyalikh, A. Rubio, F.J. García de Abajo and J.E. Ortega


Highlight


procedure leads to a hexagonal (see the Fourier transform in the lower inset) pattern with an av-erage 21 Å lattice constant, i.e., a 9.5x9.5 reconstruction with respect to the Cu substrate. Theatomically resolved image in the top inset probes the microscopic structure, namely a Ag close-packed layer that wets the array of triangular misfit dislocation loops induced in the Cu substrate.Figure 1(b) shows the surface band dispersion for 1 ML Ag/Cu(111) measured with angle resolvedphotoemission along the symmetry directions of the hexagonal structure. The photoemissionexperiments were performed with a Scienta 200 high-resolution angle resolved hemisphericalanalyzer in the University of Dresden. Fermi surface nesting at leads to the 80 meV band gapthat opens up at that point.

The band dispersion measured across the whole Brillouin zone in Figure 1(b) shows strong mod-ifications of the, otherwise, free-electron-like band of noble metals. In particular we observe afull 20 meV band gap slightly above the Fermi energy. The presence of this gap, which suggestsexotic transport properties in the system, has been confirmed in a model calculation using ahexagonal array of triangular potential barriers. On the other hand, using the band structuremeasured in Figure 1(b), the electronic energy difference between out-of-registry (9.5x9.5) andthe registry (9x9) structures can be straightforwardly calculated. This gives a negative 0.31meV/atom value, which indeed competes with the positive 0.48 meV/atom elastic energy differ-ence, i.e., the energy needed to compress the Ag monolayer from the (9x9) to the (9.5x9.5) close-packed structures.

2005


(a) STM image showing a monolayer-thick, Ag stripe grown on Cu(111). A 9.5x9.5 hexagonal pattern oflattice constant d=21Å is visible (Fourier transform in the lower inset). The upper inset shows a closer,atomically-resolved view. The structure is actually defined by a Ag close-packed layer that wets an arrayof triangular dislocation loops in the Cu(111) substrate.

(b) Surface bands for 1 ML Ag /Cu(111) measured with angle resolved photoemission (photon energy21.2 eV). Fermi surface nesting leads to the large 80 meV Fermi gap that opens up at the bar point ofthe hexagonal structure. The surface band displays an absolute 20 meV slightly above the Fermi energy.


Electronic Properties at the Nanoscale

This research line focuses into the electronic properties of solids, surfaces, and low-dimensional

systems. Research within the line tackles the electronic properties both of ground and excited

states of these systems. In particular, we investigate the electronic response of materials under

different perturbations, i.e., different experimental probes (electromagnetic radiation, electrons,

ions, etc.). We are especially concerned with the investigation of systems at the nanoscale. We

look at the way in which size, border, and dimensionality effects can change the properties of

nanosized materials.

This is a fully theoretical research line, whose purpose is twofold. On the one hand, for the inves-

tigation of electronic properties at the microscopic and mesoscopic scales, we carry out state-

of-the-art calculations of total energies and electron dynamics. On the other hand, new method-

ologies and computational codes for first-principles calculations are developed.

The line is composed by three different theoretical sublines of research, which are listed below:

Electronic Excitations in Surfaces and Nanostructures, mostly devoted to the theoretical study

of electron dynamics in solids, surfaces, nanoscale systems and materials of technological interest.

In general, the properties are investigated theoretically in a two step process. First, electronic and

magnetic properties of materials are obtained using first principles methodologies. Second, elec-

tron dynamics in these systems is investigated, with particular emphasis on ultrafast process and

size effects.

Nano-bio Spectroscopy and ETSF, is focused on the theory and modelling of electronic and

structural properties in condensed matter and on developing novel theoretical tools and com-

putational codes to investigate the electronic response of solids and nanostructures to external

electromagnetic fields. Present research activities include new developments within many-body

theory and TDDFT. The theoretical description of optical spectroscopy, time-resolved spectros-

copies, STM/STS and XAFS is also addressed. Methodological developments include novel tech-

niques to calculate total energies and assessment and development of exchange-correlation

functionals for TDDFT calculations and improvements on transport theory within the real-time

TDDFT formalism.

Research Lines


Financial support has been provided by various resources. Among them are: IT-366-07, FIS2007-6671-C02-00, NMP4-CT-2006-017310, I3-ETSF INFRA-211956.

Correlated Systems of Atoms and Electrons, Superconductors and Superfluids, which is de-

voted to the study of strong correlations, which very often show their most dramatic effects in

low dimensional systems like quantum dots, quantum wires, and two dimensional electronic sys-

tems (e.g. those formed between semiconducting heterostructures or graphene and metallic

surfaces). In this research sub-line we are interested in theoretically proposing experimental real-

izations of low dimensional highly correlated atomic systems where exotic magnetism, superflu-

idity, or other phases have been predicted. We also propose a theoretical analysis of the

experimentally observed, and still not completely understood, anomalous physical properties

associated to the increasing pressure induced electronic correlation.

The sum of the three lines covers the theoretical study of a wide range of materials, including

both the microscopic and the mesoscopic scales, based on state-of-the-art methodologies.


Electronic excitations and magnetism in surfaces and nanostructures.

Dynamical response of nanostructured metal surfaces in the presence of an external time-varying electric field.

Electron dynamics at the attosecond time scale.

Characterization of the electronic and optical properties of nanostructures (in particular nanotubes, nanowires and semiconducting clusters, oxides, correlated materialsand superconductor) and biomolecules.

Development of efficient tools in the framework of many-body theory and time-dependent density functional theory.

Analytical and numerical methods for the calculation of physical observables in models of strongly correlated low-dimensional (mainly quantum dots and wires) atomic and electronic systems.

New materials with interesting electronic and superconducting properties under pressure.

2010


Computing Facilities for Ab initio Calculations and Other Simulation MethodsSeveral computing clusters at the CFM and other institutions (such as DIPC) under collaborativeresearch.

Several scientific codes for ab initio calculations (DFT based on plane waves and local orbitals,quantum chemistry), as well as other computational and graphic packages.

Development of Scientific SoftwareDevelopment of scientific software for ab initio calculations, including time-dependent propa-gation, electromagnetic and optical response, as well as for other methodologies. Developmentof packages freely distributed to the scientific community (e.g., OCTOPUS for time-dependentdensity functional theory calculations).


Chemical Physics of Complex MaterialsElectronic Properties at the Nanoscale


2010

The fundamental question of how the superconducting properties of a material are mod-

ified when its thickness is reduced down to a few atomic monolayers is of special rele-

vance for possible technological applications in superconducting nanodevices. The early

model of Blatt and Thompson predicted an increase of the critical temperature Tc above

the bulk value with decreasing film thickness, together with Tc oscillations due to quan-

tum size effects. However, if proper boundary conditions allowing for spill-out of the elec-

tronic wave functions in thin films are taken into account, a decreasing Tc with decreasing

film thickness is predicted.

In this work, we report in situ layer-dependent STS measurements of the energy gap of ultra-high-vacuum grown single-crystal Pb/Si(111)-7x7 and Pb-(√3x√3/)Si(111) islands in the thicknessrange of 5 to 60 monolayers (ML). Also employing layer-dependent ab initio density functionalcalculations for free-standing Pb films, we find for thin layers a similar behavior of Tc, caused bya thickness dependent decrease of the electron-phonon coupling.

Figure 1 shows an STM image of a flat-top Pb island extending over two Si terraces separated bya single Si(111) step. The island mainly consists of an 8 ML thick Pb area with respect to the Sisurface, as determined from the apparent height in the STM topograph. The island thickness in-cludes the ≈1ML wetting layer. The inset shows a magnified view of the Pb surface lattice withatomic resolution.

For all thicknesses studied, the largest contribution to the e-ph coupling originates from elec-tronic states of pz symmetry: both surface- and bulk-like pz states contribute to λ. The states ofin-plane symmetry, px and py, play a minor role in the e-ph coupling. The e-ph coupling matrixelements do not affect qualitatively the phonon DOS F(ω): the calculated Eliashberg functionα2F(ω) shows the same peak structure as the phonon DOS F(ω). All phonon modes contributeto λ. This result is in good agreement with the absence of significant changes in the measuredphonon energies in the dI/dV spectra upon thickness reduction. Fig. 2 shows that the theoreticalTc are in fairly good agreement with the trend observed from the present STS data. The calculatedTc for the 5, 6 and 7 ML film are larger than those estimated from the measured gap values. Thismight be ascribed to the larger discrepancy arising at small film thickness between calculatedand measured QWS energies, the latter being smaller.

Reduction of the superconducting gap in ultrathin Pb islandsC. Brun, I-Po Hong, F. Patthey, I. Yu. Sklyadneva,R. Heid, P.M. Echenique, K.P. Bohnen, E.V. Chulkov, and W.-D. Schneider


Highlight


For thin Pb islands on Si(111) the experimentally observed reduction of the superconducting en-ergy gap with decreasing film thickness is consistent with the first principle results of a thickness-dependent e-ph coupling constant λ, where close to the ultrathin Pb film limit the variations ofthe density of states at EF play a decisive role. Interestingly, both atomically smooth (Pb/Pb-√3x√3/Si) and disordered (Pb/Si-7x7) interfaces yield similar experimental behavior, in agreementwith results showing that both systems are in the diffusive limit.


2009


Figure 1. STM image of a flat-top Pb(111) single-

crystal island grown on Si(111)-7x7. The island ex-

tends over two Si terraces. Island thickness includes

the wetting layer. Vbias = -1.0 V, I = 100 pA. The inset

shows a magnified view, revealing the Pb lattice

with atomic resolution (Vbias = 20 mV, I = 1 nA).

Figure 2. Superconducting energy gap ∆ as a

function of inverse Pb island thickness 1/d,

extracted from BCS fits of dI/dV tunneling

spectra, for the crystalline (Pb/Pb-√3x√3/Si)

and disordered (Pb/Si-7x7) interface.

Continuous lines are guide for the eyes. b)

Estimated critical temperature Tc as a

function of 1/d, using the bulk ∆/Tc ratio and

assuming BCS temperature dependence of

∆(T), to allow comparison with previously

reported results. Continuous line is a fit to the

present STS data. For both a) and b) error bars:

experimental dispersion and uncertainty in

the fit results.

We resolve the long-standing controversy over the metal surface energy: Density-func-

tional methods that require uniform-electron-gas input agree with each other, but not

with high-level correlated calculations such as Fermi-hypernetted-chain and diffusion-

Monte-Carlo calculations that predict the uniform-gas correlation energy accurately. Here

we apply the inhomogeneous Singwi-Tosi-Land-Sjölander method, and find that the den-

sity functionals are indeed reliable. Our work also vindicates the use of uniform-gas-based

nonlocal kernels in time-dependent density functional theory.

Density-functional theory (DFT) provides ground-state electron densities and energies [and, inits time-dependent version (TDDFT), excitation energies] for atoms, molecules, and solids. Be-cause of its simple self-consistent-field structure, DFT is used for electronic-structure calculationsalmost exclusively in condensed matter physics, and heavily in quantum chemistry. Exact in prin-ciple, the theory requires in practice approximations for the exchange-correlation (xc) energy(and the socalled xc kernel of TDDFT) as a functional of the density. All commonly used nonem-pirical approximations require input from the uniform electron gas, which is transferred to inho-mogeneous densities. The reliability of these approximations must be judged a posteriori, andthere had been for many years a long-standing puzzle related to their reliability for solid surfaceenergies, with implications for vacancies and clusters. The surface energy is not only of techno-logical importance, but also a classic and highly sensitive test case for theories of exchange andcorrelation in manyelectron systems.

Here we develop a very high-level correlated many-body approach that generalizes the well-known orbital-based Singwi-Tosi-Land-Sjölander (STLS) formalism to the case of inhomogeneoussystems, and we resolve the long-standing controversy over the reliability of existing density-functional calculations of metal surfaces energies. Our calculations lead us to the conclusionthat the existing DFT calculations are reliable (in contrast with the then available high-level cor-related Fermi-hypernetted-chain and diffusion-Monte-Carlo calculations). An analysis of the sur-face energy into contributions from dynamical density fluctuations of various two-dimensional(2D) wave vectors is also reported, which rules out the belief that the local-density approximationfor the particle-hole interaction (in the context of TDDFT) might be inadequate for the descrip-tion of the surface energy of simple metals.

High-level correlated approach to the jellium surface energy, without uniform-electron-gas inputL.A. Constantin, J.M. Pitarke, J.F. Dobson, A. Garcia-Lekue, and J.P. Perdew


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2008



2D wave-vector analysis of the correlation surface energy of a jellium slab of thickness 7.21 rs (rs =2.07). Black, red, green, and blue lines represent inhomogeneous-STLS (ISTLS), uniform-gasbasedTDDFT, random-phase-approximation (RPA), and local-density-approximation (LDA) calculations, re-spectively. q is the magnitude of the 2D wave vector (in the surface plane) of the density fluctuations.The area under each curve amounts to the correlation surface energy in units of erg/cm2. kF repre-sents the magnitude of the Fermi wave vector. rs represents (in units of the Bohr radius) the radius ofa sphere that encloses one electron on average. We observe that in the longwavelenght limit (smallq) both ISTLS and TDDFT calculations coincide with the RPA, which is exact in this limit, while theLDA fails badly. In the large-q limit, both ISTLS and TDDFT calculations approach the LDA, as expected,while the RPA is wrong. Two independent schemes (the ISTLS approach, which does not use andisotropic xc kernel derived from the uniform gas, and the TDDFT approach, which uses a uniform-gas-based isotropic xc kernel) yield essentially the same wave-vector analysis of the correlation sur-face energy. This supports the conclusion that the local-density approximation for the particle-holeinteraction is indeed adequate to describe simple metal surfaces.

Here we show that, in contrast to the well-established belief, a low-energy collective

excitation mode can be found on bare metal surfaces. This mode has an acoustic-like

dispersion and was observed on Be(0001) using angle-resolved electron energy loss spec-

troscopy. First-principles calculations show that it is caused by the coexistence of a par-

tially occupied quasi 2D surface-state band with the underlying 3D bulk electron

continuum and that the non-local character of the dielectric function prevents it from

being screened out by the 3D states.

Nearly two-dimensional (2D) metallic systems permit the ex-istence of low-energy collective excitations, so-called 2D plas-mons, which are not found in a three-dimensional metal.These excitations have caused considerable interest becausetheir low energy allows them to participate in many dynamicalprocesses involving electrons and phonons. Metals often sup-port electronic states that are confined to the surface forminga nearly 2D electron density layer. However, it was argued thatthese systems could not support low-energy collective exci-tations because these would be screened out by the underly-ing bulk electrons. Here we show that, in contrast toexpectations, a low-energy collective excitation mode can befound on bare metal surfaces.

The experiment was performed in an ultrahigh vacuum appa-ratus equipped with an angle-resolved high resolution elec-tron energy loss (EEL) spectrometer for Be(0001) at roomtemperature. Figure 1 shows typical angle-resolved EEL spec-tra taken along the ΓM direction for positive values of the mo-mentum transfer qıı. A broad peak is observed to disperse asa function of qıı and the energy of this mode is found to ap-proach zero linearly for vanishing qıı values. Our experimentaldata clearly show the acoustic-like character of this excitationwithin the limits of the experimental errors.

Many metal surfaces such as Be(0001) and the (111) surfacesof noble metals support a partially occupied band of Shockley

Low-energy acoustic plasmons at metal surfaces B. Diaconescu, K. Pohl, L. Vattuone, L. Savio, Ph. Hofmann, V.M. Silkin, J.M. Pitarke, E.V. Chulkov, P.M. Echenique, D. Farías, and M. Rocca

Nature 448, 57 (2007)

Highlight


Figure 1: Families of angle-re-solved EEL spectra. Each spec-trum corresponds to a differentelectron momentum transfercomponent parallel to the sur-face qıı.

surface states with energies near the Fermi level. Here we show that the experimental data canbe interpreted as a novel collective electronic excitation, acoustic surface plasmon (ASP), of thequasi-2D surface charge distribution if a full non-local dynamical screening at the surface is con-sidered. Information on collective electronic excitations at surfaces is obtained from the peak po-sition of the imaginary part of the surface response function which depends on qıı and frequency.We calculate first the single particle energies and wave functions which describe the surfaceband structure. With these wave functions and energies we then compute the surface responsefunction. We are able to reproduce the experimental dispersion quantitatively by employing anab-initio description of the surface electronic structure which greatly increases our confidencein the interpretation of the experiment.

ASP results from the interplay of the partially occupied electronic surface state, acting as a 2Delectron density overlapping in the same region of space with the bulk electron gas, and thelong-range Coulomb interaction manifested in the form of 3D dynamical screening of the 2Dsurface electron density. It corresponds to the out-of-phase charge oscillations between 2D and3D subsystems at the metal surface and its dispersion is mainly determined by the surface-stateFermi velocity vF. Figure 2 shows these oscillations in comparison with conventional Friedelcharge oscillations. ASPs, as reported here, owe their existence to the non-local screening dueto bulk electrons at surfaces characterized by a partially occupied surface-state band lying in awide bulk energy gap and as such they should be a common phenomenon on many metal sur-faces. Moreover, due to the acoustic-like dispersion, it will affect the electron dynamics near theFermi level much more dramatically than regular 2D plasmons. The possibility to excite this col-lective mode at very low energies can therefore lead to new situations at metal surfaces due tothe competition between the incoherent electron-hole excitations and the new collective co-herent mode. Many phenomena, such as electron, phonon and adsorbate dynamics as well aschemical reactions with characteristic energies lower than few eV can be significantly influencedby the opening of a new low-energy decay channel such as ASP. Of particular interest is the in-teraction of the ASP with light as this new mode can serve as a tool to confine light on surfaceareas of a few nanometers in a broad frequency range up to optical frequencies.


2007


Figure 2: Charge density oscillations at the metal surface corresponding toacoustic surface plasmon (top) in comparison with conventional Friedeloscillations (bottom).

Dimensionality effects in the optics of boron nitride nanostructures: applications for optoelectronic devicesL. Wirtz, C. Attacalite, A. Marini, and A. Rubio


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We illustrate the effect of dimensionality and electron-hole attraction in boron nitride

(BN) compounds. The optical absorption spectra of BN nanotubes are dominated by

strongly bound excitons. The absolute position of the first excitonic peak is almost inde-

pendent of the tube radius and system dimensionality. This provides an explanation for

the observed “optical gap” constancy for different tubes and bulk hexagonal BN. Further-

more, the levels which are responsible for defect-mediated photo-luminescence are

shifted by the electric field making BN nanotubes excellent candidates for optoelectronic

applications in the UV and below.

Boron nitride is currently used as a coating material for reactors and as an insulating material.However, its intriguing electronic properties, which include high resistance, and blue light emis-sion make it a potentially useful material for the development of optoelectronics in optical datastorage media and as high resolution UV lasers as well as in telecommunications. Boron nitrideis isoelectronic with carbon and so can exist in isomorphic forms equivalent to diamond,graphite, and even the spherical fullerenes and the cylindrical tubes. Specifically, hexagonalboron nitride is analogous to graphite, but whereas graphite is electrically conductive, hexagonalBN is an insulator.

The optical properties of BN nanotubes are quiteunusual and cannot be explained by conven-tional theories. Because of the reduced dimen-sionality of the nanotubes, both quasiparticleand excitonic many-electron effects are extraor-dinarily important in carbon nanotubes and BNnanotubes. A striking effect is observed in theFigure: the electron-hole attraction modifiesstrongly the independent particle spectra (RPA)concentrating most of the oscillator strength inone active excitonic peak. The position of thispeak is rather insensitive to the dimensionality

2006



of the system, in contrast to the RPA cal-culation (not shown), where the shape ofthe spectra of the nanotubes dependsstrongly on the nanotube diameter. Themain effect of the dimensionality appearsin the onset of the continuum excitationsand in the set of excitonic series abovethe main active peak. In spite of the factthat the binding energy for the first anddominant excitonic peak depends sensi-tively on the dimensionality of the sys-tem, varying from 0.7 eV in bulk BN to 3eV in the hypothetical (2, 2) tube, the po-sition of the first optically active excitonicpeak is almost independent of the tuberadius and system dimensionality. The

reason for this subtle cancellation of dimensionality effects in the optical absorption stems fromthe strongly localized nature of the exciton (see Figure). Experimental data and calculations showan outstanding agreement, not only on the constancy of the band gap but on the whole spectralfunction. We remark that dimensionality effects would be more noticeable in other spectroscopicmeasurements, such as photoemission spectroscopy, where one mainly maps the quasiparticlespectrum. In particular the quasi-particle band-gap will vary strongly with dimensionality, open-ing up as the dimensionality is reduced. The situation is different in carbon nanotubes, whereexcitonic effects are also very important but they depend on the specific nature of the tube.

Even though the bandgap of the tubes decreases strongly as a function of the electric fieldstrength, the absorption spectrum remains remarkably constant up to high field-strength. How-ever, we have recently found that defect-levels within the gap are shifted by the electric field.This may have a strong impact on defect-mediated photo-luminescence and opens up the roadfor the use of BN nano-tubes as optoelectronic devices (emission tuneable from the UV to thevisible regime with high yield).

How long does it take for an electron to hop between atoms? For the studied system, an

ordered structure of sulphur atoms deposited on the Ru(00001) surface, it turned out to

be a very short time of about 320 attoseconds or 320x10-18 seconds. This is one of the

shortest processes ever measured in solid state physics. However, the measurement was

performed directly in time domain. This was only possible due to the use of an appropri-

ate “clock”, which in this case was chosen as the decay time of an internal hole of the sul-

phur atom. This technique is known as “core-hole-clock” spectroscopy, and in this work

its resolution was significantly increased by the use of Coster-Kronig transitions.

The experimentalist used X-ray pulses to excite an electron of sulphur to an electronic statewhere it is unstable and tends to move away from the sulphur atom into the ruthenium substrate.In this excited state the sulphur atom is also unstable against a Coster-Kronig autoionizationprocess. This decay process takes place in a similar (although somewhat longer) time scale thanthe sulphur-ruthenium hopping, and produces a distinct signal that can be clearly measured. Infact, the autoionization produces two different signals (peaks) depending on whether the initialelectron has already left the atom or not when the autoionization takes place. The key is then tomeasure the relative intensities of these two peaks, and the sulphur-ruthenium hopping timecan be extracted from this intensity ratio. This measurement has been performed by a group ofresearchers from several German laboratories, the work being directed by Prof. Wilfried Wurthfrom Hamburg University.

The researchers from the CFM simultaneously developed a method to calculate the charge-trans-fer times of electrons initially residing in excited states of adsorbates to the corresponding metal-lic substrates. The calculations were based on state-of-the-art electronic structure calculations,using the so-called density-functional theory, to compute the details of the combined adsor-bate-substrate system. These results were then combined with calculations of the bulk of thesubstrate material to obtain the Green’s function of the semi-infinite system using recursive tech-niques. The calculations are thus based on a realistic description of the electronic structure ofboth systems, the substrate and the adsorbate, and the interaction between them. This allowsto make predictions about the charge-transfer rates in different systems and to understand in

Direct observation of the electron dynamics in the attosecond domainA. Föhlisch, P. Feulner, F. Hennies, A. Fink, D. Menzel, D. Sánchez-Portal, P.M. Echenique and W. Wurth

Nature 436, 373 (2005)

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detail the dynamics of electrons at surfaces. This scheme was then applied to study the sulphurcovered ruthenium substrate. It was confirmed that for the particular set-up used in the experi-ments, the charge-transfer time was indeed well below 1 femtosecond (10-15 seconds) and closeto the measured 320 attoseconds. They also predicted the variation of the observed charge-trans-fer time with the polarization of the excitation light (see the figure). This effect still waits for ex-perimental verification.

This theoretical method has also been applied to unveil the importance of the elastic contributionto the total widths of the quantum well states at alkali overlayers on Cu(111), allowing to explainthe spectra obtained with scanning tunneling spectroscopy (STS) in such surfaces. More recentlythe case of Ar monolayers on Ru(0001) has been also studied, finding again values and trendsfor the charge-transfer times in good agreement with the core-hole-clock experiments.

Results showing the different behavior of electrons with different spins in magnetic systems havealso been obtained. This provides crucial information for developing future electronic devicesbased on the spin of the electrons, a field known as ‘spintronics’.

2005



Figures. Panel (a) shows the c(4x2) Ru(0001)surface. Different excitation geometriestranslate to different initial electronicwavepackets. The initial wavepackets areconstructed by projecting linear combina-tions of the sulphur 3p states onto the rele-vant energy window. Panels (b) and (c) showthe electron density associated with “pz” and“px” orbitals. Panel (e) shows the chargetransfer time as a function of the symmetryof the initial wavepacket (i.e. the field polar-ization in the experiment, see panel (d)).

Photonics

The research line on Photonics at the CFM deals with the study of the interaction of radiation

and matter from two different and complementary approaches: (i) the interaction of light with

metallic and semiconductor nanostructures to confine and engineer electromagnetic fields on

the nanoscale, and (ii) the research on the optical properties of new materials and elements that

provide improved properties in a variety of lasing effects, as well as the design of novel photonic

structures that provide laser confinement for bioimaging.

The line is composed by two different sublines of research, including theoretical and experimental

activity:

Nanophotonics, deals mainly with the description of the optical properties of nanoscale struc-

tures: i) Nanoparticle plasmonics in metallic nanosystems is one of the main aspects of research

in this line. The excitation of surface plasmons in nanoscale metallic particles allows for an effective

squeezing of light into the nanoscale, assisting in field-enhanced spectroscopy and microscopy.

Among other techniques theoretically studied we can cite Surface-Enhanced Raman Scattering,

Surface-enhanced Infrared Absorption, Electron Energy Loss spectroscopy, Scattering-type Scan-

ning near field Microscopy, Scanning Tunneling Microscopy, and surface-enhanced molecular

fluorescence. ii) Semiconductor low-dimensional systems is another set of nanoscale structures

that are covered. The electronic structure and optical properties of semiconductor quantum dots

(nanocrystals) and quantum wells can be theoretically described, and experimental results of

photoluminescence can be related to the theoretical predictions. iii) Experimentally, mechanisms

of energy transfer and conversion in the nanoscale are studied using absorption and fluorescence

spectroscopy, fluorescence lifetime imaging, fluorescence correlation spectroscopy, and anti-

bunching setups.

Laser Physics and Photonic Materials, is located in the Department of Applied Physics of the

School of Engineering of the University of the Basque Country (UPV/EHU) in Bilbao, and devotes

the research efforts mainly to the optoelectronic properties of new materials and structures for

solid state lasing and photonic crystal properties. This subline devotes its research efforts to the

study of dielectric materials and elements that improve the lasing properties in a variety of ma-

terials. Its activity also covers the development of a complete set of high resolution techniques,

the development of new low-energy phonon rare earth-doped dielectric materials for energy

converters and/or solid state laser cooling applications, and the probing, characterizing, and mod-

eling transport and/or confinement of ultrafast ultra-intense laser light in inhomogeneous (nano-

micro) dielectric materials doped with optically active centers for nanosensors, displays, and

bioimaging applications.

Research Lines


Financial support has been provided by various resources. Among them are: FP7-Health-F5-2009-241818, EUI2008-03816, MAT2009-14282-C02-02, IT-331-07, and Consolider SAUUL 2007-2012.

The general goal of this research line is to develop research capabilities in the generic study of

the optoelectronic properties of novel and complex materials and structures that might have di-

rect impact in a variety of disciplines such as in Materials Science, Health Sciences and Nanotech-

nology. To achieve this objective, the line investigates the optical response of metallic and

semiconductor nanoscale structures, acting as effective optical nanoantennas, and develops new

photonic materials for solid state optoelectronic devices based on optically active nano-micro

dielectric structures tailored on demand by using ultrafast linear and/or nonlinear optical writing.

Furthermore, particular interest is placed into the spectroscopy and photonic applications of

nano-scale functional units, including semiconductor quantum dots and quantum wires, metal

nanoparticles, wires and nanoantenas and organic/inorganic nano-hybrid systems. Our approach

always considers the possible technological applications that could be derived from our basic

research.


Optical response of metallic nanoantennas in a variety of spectroscopy and microscopy configurations.

Infrared and TeraHertz response of phononic and semiconductor nanostructures.

Spectroscopy and photonic applications of nano-scale functional units.

Absorption and fluorescence spectroscopy, fluorescence lifetime imaging, and fluorescence correlation spectroscopy.

Improvement of ultrafast time resolved experimental techniques devoted to the study of optical nano-micro optical structures based on optically active dielectric materials.

Synthesis, optical characterization, and development of vitro, vitro-ceramic, and crystalline materials for VIS and near IR optoelectronic applications.

Tailored micro-nano photonic structures for solid state optical refrigeration and optoelectronic applications.

2010


Nanophotonics LabScanning confocal time-resolved photoluminescence setup (MicroTime200, PicoQuant) providing single molecule sensitivity and high temporal resolution. Range of application includes Fluorescence Lifetime Imaging (FLIM), Fluorescence Correlation Spectroscopy (FCS),Forster Resonance Energy Transfer (FRET), Fluorescence Lifetime Measurements, Fluorescence Anisotropy and Intensity Time Traces.

Spectroscopy TechniquesSpectroscopic equipment (Cary50, Varian) for measurement of energy transfer and conversion.

Laser Spectroscopy LabContinuous and time-resolved (with nano-pico excitation laser sources) spectroscopies withhigh spectral resolution in the UV-VIS-IR domains together with low temperature facilities (2K).Home made photoacoustic spectrometer.

Ultrafast Spectroscopy LabTunable femtosecond sources (with regenerative amplification) in the IR domain with shigh speed detectors in the picosecond domain (Streak camera).Multiphoton microscope with time-resolved spectroscopic facilities.

Material Synthesis LabCrystal growth facilities by using home made Bridgman and Czochralski fournaces.

Computing Facilities for Calculation of Electromagnetic ResponseSeveral computing clusters at CFM and other institutions (such as DIPC) under collaborative research.

Several scientific codes for solving Maxwell equations, based on finite differences in time domain (e.g., Lumerical solutions), discrete dipole approximation (DDA), etc.

Development of Scientific SoftwareDevelopment of own scientific software for calculation of electromagnetic response.


Photonics


2010

An innovative method for controlling light on the nanoscale by adopting tuning concepts

from radio-frequency technology is presented. The method opens the door for targeted

design of antenna-based applications including highly sensitive biosensors and ex-

tremely fast photo-detectors for biomedical diagnostics and information processing.

An antenna is a device designed to transmit or receive electromagnetic waves. Radio frequencyantennas find wide use in systems such as radio and television broadcasting, point-to-point radiocommunication, wireless LAN, radar, and space exploration. In turn, an optical antenna is a devicewhich acts as an effective receiver and transmitter of visible or infrared light. It has the ability toconcentrate (focus) light to tiny spots of nanometer-scale dimensions, which is several orders ofmagnitude smaller than what conventional lenses can achieve. Tiny objects such as moleculesor semiconductors that are placed into these so-called “hot spots” of the antenna can efficientlyinteract with light. Therefore optical antennas boost single molecule spectroscopy or signal-to-noise in detector applications.

In this study, the researchers studied a special type of infrared antennas, featuring a very narrowgap at the center. These so called gap-antennas generate a very intense “hot spot” inside thegap, allowing for highly efficient nano-focusing of light. To study how the presence of matter in-side the gap (the “load”) affects the antenna behavior, the researchers fabricated small metalbridges inside the gap (Figure b). They mapped the near-field oscillations of the different anten-nas with a modified version of the scattering-type near-field microscope that the Max Planckand nanoGUNE researchers had pioneered over the last decade. For this work, they chose di-electric tips and operated in transmission mode, allowing for imaging local antenna fields in de-tails as small as 50 nm without disturbing the antenna. By monitoring the near-field oscillationsof the different antennas with this novel near-field microscope, it is possible to directly visualize how matter inside the gap affects the antenna response. The effect could find interestingapplications for tuning of optical antennas.

The nanooptics group from CFM fully confirmed and helped to understand the experimentalresults by means of full electrodynamic calculations. The calculated maps of the antenna fieldsare in good agreement with the experimentally observed images. The simulations add deep in-sights into the dependence of the antenna modes on the bridging, thus confirming the validityand robustness of the “loading” concept to manipulate and control nanoscale local fields in optics.

Supramolecular environment-dependent electronic properties of metal-organic interfacesM. Schnell, A. Garcia-Etxarri, A. J. Huber, K. Crozier, J. Aizpurua and R. Hillenbrand

Nature Photonics 3, 287-291 (2009)

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Furthermore, the researchers applied the well developed radio–frequency antenna design con-cepts to visible and infrared frequencies, and explained the behavior of the loaded antennaswithin the framework of optical circuit theory. A simple circuit model showed remarkable agree-ment with the results of the numerical calculations of the optical resonances. By extending circuittheory to visible and infrared frequencies, the design of novel photonic devices and detectorswill become more efficient. This bridges the gap between these two disciplines.

With this work, the researchers provide first experimental evidence that the local antenna fieldscan be controlled by gap-loading. This opens the door for designing near-field patterns in thenanoscale by load manipulation, without the need to change antenna length, which could behighly valuable for the development of compact and integrated nanophotonic devices.

Photonics

2009


Near-field microscope images of loaded infrared antennas. The bottom line depicts the topography,whereas the upper line plots the scanned near-field images. Figure a) shows a metal nanorod thatcan be considered the most simple dipole antenna. The near-field image clearly shows the dipolaroscillation mode with positive fields in red and negative fields in blue color. By introducing a narrowgap at the center of the nanorod thus altering the “antenna load” (Figure c), two dipolar-like modesare obtained. When the gap is connected with a small metal bridge (Figure b), the dipole oscillationmode of Figure a) can be restored as the near-field image clearly reveals.

A novel resonant mechanism involving the interference of a broadband plasmon with

the narrow-band vibration from molecules is presented. With the use of this concept, the

authors demonstrate experimentally the enormous enhancement of the vibrational sig-

nals from less than one attomol of molecules on individual gold nanowires, tailored to

act as plasmonic nanoantennas in the infrared.

Vibrational spectroscopy of molecules is of general importance in natural sciences, medicine,and technology. Direct infrared (IR) observation of molecular vibrations from a reduced numberof molecules is a current challenge in all these fields. The respective sensitivity can be increasedby several orders of magnitude with the use of surface-enhanced scattering techniques such assurface-enhanced Raman scattering (SERS) and surface-enhanced IR absorption (SEIRA).

In this study, the authors make use of IR antennas to boost the sensitivity of a SEIRA experiment.An IR antenna is a metallic nanostructure that acts as an effective receiver and transmitter of in-frared light. It has the ability to confine the incident electromagnetic radiation to tiny spots ofnanometer-scale dimensions (hot spots). This nanoscale concentration of the light permits tosense a much smaller amount of molecules than a regular SEIRA experiment.

This work shows both theoretical and experimentally that the effect of the resonant coupling ofan individual plasmonic IR nanoantenna with the vibrational excitation of small number of mol-ecules produces a different type of resonant SEIRA with unprecedented signal enhancement of5 orders of magnitude, which means attomol sensitivity. The enhancing effect occurs only whenthe resonant interaction between both excitations (antenna and molecular vibration) is achieved,as proven by calculations.

To achieve a completely resonant situation, the length L of the nanoantenna is designed to holda plasmonic resonance exactly matching the spectral position of the vibrational fingerprints ofthe molecules. Because of the finite negative value of the dielectric response of gold in the IR,antenna resonances in the μm range of the spectrum appear for slightly shorter L than the idealhalf-wave dipole antenna length. With help of exact EM calculations, carried out by the nanopho-tonics group of the CFM, that correctly predict the spectral resonance position of such a system,the authors are able to engineer the geometrical characteristics of the nano-antenna to obtainthe resonance at the required IR wave-length and measure the vibrational signal of the moleculeswith unprecedent sensitivity.

Resonant plasmonic and vibrational coupling in atailored nanoantenna for infrared detectionF. Neubrech, A. Pucci, T. W. Cornelius, S. Karim, A. Garcia-Etxarri, and J. Aizpurua


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2008


Photonics

Figure 2. a) Scanning electron micrographof a gold NW with similar dimensions asused in this study.b) Relative IR transmittance in the spectralregion of the fundamental resonance of agold NW with one ODT monolayer for par-allel ( || ) and perpendicular polarization(⊥). A CaF2 substrate is used. The broad-band plasmonic resonance is observedaround λ≈3.6μm.

Figure 1. Sketch showing the experimental setup. A monolayer of octadecanthiol (ODT) molecules isdeposited on a single IR resonant antenna. The system is illuminated with light polarized parallel tothe antenna axis, and the transmittance of the system is measured.

Lasers are commonly known as sources of heat—used to burn or cut through tissue and

other materials, but when shined on certain solids doped with rare-earth ions, a laser can

cool down the material. We have recently achieved this effect in certain solids doped with

Er3+ ions at powers and wavelengths of the incident laser light reachable by conventional

laser diodes, which opens a pathway toward developing small solid-state-refrigerators

for dissipating heat in optical telecommunication optoelectronic devices.

The basic principle that anti-Stokes fluorescence might be used to cool a material was first pos-tulated by P. Pringsheim in 1929. Twenty years later A. Kastler suggested that rare-earth-dopedcrystals might provide a way to obtain solid-state cooling by anti-Stokes emission (CASE). Ananti-Stokes emission occurs when a material emits more energy than it absorbs. The key is toshine photons onto the material that fall short of the energy needed to excite the rare earth ionsto a higher energy level. The material uses the energy from thermal vibrations to make up thedifference. Whenever a quantum of these thermal vibrations is absorbed, an ion is excited to ahigher energy state and then fluoresces, carrying energy out of the system and cooling the ma-terial. It was not until 1995 that the first solid-state CASE was convincingly proven by Epsteinand coworkers in an ytterbium-doped heavy-metal fluoride glass. Since then, just a few othersystems, using the ions ytterbium and thulium, have been shown to cool via anti-Stokes emission.In most of the materials studied, the presence of nonradiative processes hindered the CASE per-formance. As a rule of thumb a negligible impurity parasitic absorption and near-unity quantumefficiency of the anti-Stokes emission from the rare-earth levels involved in the cooling processare required, so that nonradiative transition probabilities by multiphonon emission or whateverother heat generating process remain as low as possible.

Laser cooling of rare-earth-doped materials could have many applications. The simplest andprobably most profitable one is for developing cryocoolers for the microprocessors of personalcomputers. Other important applications of this type of laser cooling are, for example, the de-velopment of radiation-balanced laser that use dual wavelength pumping to offset the heatgenerated by the pump laser. Also, this could have many applications in bioimaging and pho-totherapy, where this dual wavelength pumping could also partially offset the heat that couldotherwise damage the living specimen under study.

Unfortunately, these applications are still way ahead down the road so, in the meantime, a num-ber of research groups are trying to investigate novel materials doped with different rare-earth

Anti-stokes laser cooling in bulk erbium-doped materialsJ. Fernández, A.J. García-Adeva, and R. Balda

SPIE: Laser Cooling Sol. (eds Epstein, R. I. & Sheik-Bahae, M.) 6461, 646102 (2007)Physical Review Letters 97, 033001-033004 (2006)

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ions amenable of efficient laser cooling. Erbium, in particular, has always been an attractive ionto researchers. Its excited energy state requires light 1.5 microns in wavelength, which is used inoptical communications. But erbium has a more complicated electronic energy scheme thanthe other two ions, which made some researchers skeptical that anti-Stokes cooling could beachieved in erbium-doped materials.

In spite of these difficulties, our group recently demonstrated anti-Stokes laser cooling on twonew low phonon materials doped with erbium which were synthesized in our laboratory: a potas-sium lead pentachloride and a heavy-metal fluorochloride glass. We focused a titanium-sapphirelaser onto the samples and mapped the temperature with an infrared camera. The typical picturestaken by this device look like the ones shown in the insets of Figure 1 for the Er-doped crystalsample for two different times after irradiation started. The sample color changes between thesetwo instants of time and that indicates a slight decrease of its temperature. The main part of thisfigure depicts the average temperature of the sample as a function of time. It is easy to see thatthis average temperature dropped by around 0.7º C after 25 minutes of laser irradiation. Interest-ingly, after those 25 minutes we shut off the laser and this shows up in this as an upturn in thetemperature of the sample. Similar results are obtained for the glass sample, as shown in Figure2. The drops in the average temperature were small: 0.7º C for the crystal and 0.5º C for the glass,but they have to be put into context: this was more like a proof of concept that these materialscould be cooled. The Er concentrations were minute and no attempt was made to optimize thegeometry of the experiment to maximize the cooling efficiency. The ultimate reason why this ef-fect was achieved is that both the crystal and glass samples were extremely pure, which mini-mized the effect of background absorption processes that contribute to heating.


2007

Photonics

Figure. 2: Time evolution of the average temper-ature of the Er3+:CNBZn sample at 860 nm. Theinsets show colormaps of the temperature fieldof the whole system (sample plus cryostat) attwo different times as measured with the ther-mal camera. The rectangle in the upper inset de-limits the area used for calculating the averagetemperature of the sample.

Figure. 1: Time evolution of the average temper-ature of the Er3+:KPb2Cl5 sample at 870 nm. Theinsets show colormaps of the temperature fieldof the whole system (sample plus cryostat) at twodifferent times as measured with the thermalcamera. The rectangle in the upper inset delimitsthe area used for calculating the average temper-ature of the sample.

We demonstrate nanoscale resolved infrared imaging of single nanoparticles employing

near-field coupling in the nanoscopic gap between the metal tip of a scattering-type near-

field optical microscope and the substrate supporting the particles. Experimental and

theoretical evidence is provided that highly reflecting or polariton-resonant substrates

strongly enhance the near-field optical particle contrast. Using Si substrates we suc-

ceeded in detecting Au particles as small as 8 nm (λ/1000) at midinfrared wavelengths

of about ~10 μm. Our results open the door to infrared spectroscopy of individual

nanoparticles, nanocrystals, or macromolecules.

Optical antennas such as plasmon resonant metal particles, engineered micro- and nanostruc-tures or scanning probe tips allow for efficient conversion of propagating light into nanoscale-confined (and strongly enhanced) optical fields. They are therefore the key elements in thedevelopment of highly sensitive optical (bio)sensors, nanoscale resolution near-field optical mi-croscopy and infrared nano-spectroscopy. The local field-enhancement can be significantly in-creased by optical near-field coupling of such (nano)structures separated by a nanoscopic gap.To cite some examples, extraordinary high optical field enhancements inside nanogaps allowfor single molecule Raman spectroscopy, two-photon excited photoluminescence or white-lightsuper-continuum generation. Moreover, the interest to operate at infrared frequencies is moti-vated by the fascinating prospects of performing direct vibrational spectroscopy for chemicalidentification of individual nanoscale objects.

Here we demonstrate a simple but efficient optical microscopy concept that exploits the strongfield enhancement in a scanning nano-gap for highly sensitive and nanoscale resolved opticalimaging. It is realized by a scattering-type near-field microscope (s-SNOM) where imaging is per-formed by recording light scattering from optical probes like metal nanoparticles or metal tips(Figure 1(a)). Usually, the objects to be imaged are adsorbed on a low-dielectric substrate (e.g.glass) and the near-field coupling between tip and substrate is weak. By employing highly re-flecting substrates, the near-field optical contrast of nanoscale objects can be strongly enhanced.The application of this improved near-field optical tip-substrate coupling to generate bothstrongly enhanced and confined optical fields, enables for the first time infrared microscopy ofsingle gold nanoparticles with diameters dAu as small as 8 nm (λ/1000) at wavelengths of about~10 μm. The extremely weak scattering cross section Csca of the particles at this wavelength(Csca<10-20 cm2) due to the scaling Csca∝d6/λ4 prevented infrared analysis of single nanoparti-cles up to date, as the signals vanished far below the background level. With use of the scan-ning-nanogap configuration presented here, we overcome this limitation. A series of experimentswith Au nanoparticles show that the use of a substrate with a “tuned” optical response providessignificant improvement both in absolute signal and contrast of the nanoparticles. Three different

Infrared imaging of single nanoparticles via strong field enhancement in a scanning nanogapA. Cvitkovic, N. Ocelic, J. Aizpurua, R. Guckenberger, and R. Hillenbrand


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types of substrates are used: (i) a weak dielectric such as SiC at 1080 cm-1 (ε≈3), (ii) a nearly per-fectly conducting mirror (ε≈-5000+1000i) and (iii) a phonon-polariton resonant substrate, suchas SiC at 927cm-1 (ε≈-2). The improvement in signal and contrast for the latter can be observedin Figure 1(b) and (c). This effect is explained by the strong near-field coupling between tip apexand substrate yielding highly concentrated optical fields in the gap for probing the objects.

To support the experimental findings, we perform full electrodynamic calculations of the elec-tromagnetic field enhancement at the scanning nanocavity with and without the presence ofthe particle for a perfectly conductive substrate and for a resonant substrate. We first calculatethe near-field distribution for a Pt-tip above a Au surface showing field concentration at the tipapex (Figure 2(a)). Due to the near-field coupling with the Au mirror the fields are enhanced bya factor of 4 compared to an isolated tip. In case a Au particle is placed inside the gap the fieldsincrease by another factor of 5 (Figure 2(b)). The main spots of enhancement are thereby locatedat the particle-substrate and particle-tip junctions. Replacing the Au mirror by a SiC substrate theexcitation of phonon-polaritons in the SiC further increases the near-field coupling which addi-tionally enhances the fields by a factor of about 10 (Figure 2(c)). This enhancing effect is totallyconsistent with the experimental findings.

The tip-substrate coupling in scattering-type near-field optical microscopy presented here en-ables for the first time nanoscale resolved infrared imaging of nanoparticles even below 10 nmin diameter. The near-field optical particle contrast can be strongly enhanced by highly reflectingsubstrates such as Au and Si. Particularly strong particle contrasts are achieved by resonant near-field coupling provided, for example, by phonon-polariton excitation in a SiC substrate. These re-sults open the door to a variety of applications in high-resolution imaging of nanoscale objects(e.g. gold biolabels) and in infrared near-field spectroscopy of thin films and organic as well as bi-ological nanoparticles.

2006

Photonics


Figure 1

(a)

(b)

(c) Figure 2

(a) (b)

Researchers at CFM have shown that light transmission through metallic films can be en-

hanced by coupling to resonances localized in dielectric inclusions, paving the way to-

wards driving light deep inside metals. When light illuminates a metallic film, the

absorption produced at the metal prevents light to be transmitted through the film. In

this work it is shown how the transmission of light in a thin film can be assisted by tun-

neling between resonating buried dielectric inclusions within the film.

This mechanism is illustrated by arrays of Si spheres embedded in a silver film. Strong transmis-sion peaks are observed near the Mie resonances of the spheres. The interaction among variousplanes of spheres and interference effects between these resonances and the surface plasmonsof silver lead to mixing and splitting of the resonances. Light circuits based upon this mechanismcan be envisioned.

In this case, transmission is limited only by absorption. For small spheres, the effective dielectricconstant of the resulting material can be tuned to values close to unity. When the inclusions aresmall compared to the wavelength, the resulting metamaterial can be made invisible (i.e., εeff =1) if metal absorption is compensated by doping the dielectric with active atoms under inversionpopulation conditions. A specific design for such invisible material at wavelengths in the visibleis presented in this work. Actually, structures insensitive to microwaves should also be realizablefollowing similar concepts due to smaller absorption in this range and to the use of reradiatingactive elements in the millimeter scale.

Tunneling mechanism of light transmissionthrough metallic filmsF.J. García de Abajo, G. Gomez-Santos, L.A. Blanco, A.G. Borisov, and S.V. Shabanov


Highlight


2005


Photonics

Figure: Left: Transversal section of a Ag film containing a buried square planar array of 150 nm Sispheres in square-lattice configuration. Right: Transmittance through the film described to the leftunder normal incidence as a function of wavelength and lattice constant. The transmittance is nor-malized to the projected area of the spheres. The solid curves are given by the condition that themomentum of the planar surface plasmon of Ag matches some reciprocal lattice vector of the spherelattice. The right inset is a blowup of an interference region, and the left inset shows the cross sectionalong the segment AB.


This line of research, led by Professor J. Colmenero, extends the activity of the group of ‘Polymers

and non-Crystalline Materials’, which exists since 1985. Taking inspirations from classical polymer

science, soft matter science and the physics of condensed matter, this group has developed over

last years a robust and pioneering methodology to investigate structure and dynamics of polymer

and glass-forming systems in general at different length and time scales. This methodology is

based on the combination of relaxation techniques, neutron and X-ray scattering, microscopy

techniques and molecular dynamics simulations. The organization of the group is in fact driven

by this methodology and the staff of the group is composed of experts in different techniques/

methods, all of them being involved in the scientific objectives defined at any time. Recently, the

group has strengthened its capabilities in chemical synthesis oriented to polymers. These capa-

bilities are of utmost importance to break into the general arena of soft matter sciences.

The development of new materials of increasing complexity based on polymers and soft matter,

poses challenging problems to basic sciences. The relationship between structure and dynamics

at different length and time scales, the understanding of the interplay of geometry and topology,

the characterization of the interfacial features and the dynamics at the interfacial level, the new

confinement effects, the way local friction arises in crowded environments that are chemically

heterogeneous, are, among others, fundamental problems but of utmost importance for the fu-

ture development of novel technologies based on such materials. A combination of experimental

and, theoretical and simulation efforts, together with the development of advanced chemical

synthesis routes, is essential to progress in this interdisciplinary area.

The general scientific objective of the group is to achieve a fundamental understanding of the

interplay between structure and dynamics at different length and time scales (micro, nano, meso,

macro) in systems of increasing complexity based on polymers and soft matter, in particular,

multi-component, nano-structured and biopolymer materials. These materials exhibit complex

dynamics and rheology and, in many cases, show hierarchical relaxations over many different

timescales. This in turn affects the processing and properties of the final materials. In order to ra-

Research Lines


tionally design appropriate materials and processes for various technological applications, a

rigorous knowledge based approach is needed. This is especially urgent in the face of current

opportunities offered by tailored molecular engineering of polymers at the industrial scale and

the proposed use of these materials in nano-structured composites for smart applications in

devices, electronics and high performance applications.

The scientific strategy of the group is based on three main points:

Unique methodology based on the combination of different experimental techniques (relaxation, scattering and microscopy) and computer simulation.

Development of advanced polymer oriented chemical synthesis.

Well-established collaborations with well-known groups in the field, in particularwith those showing complementary capabilities.


Two-component miscible systems

Water in polymers and biological systems

Nano-structured systems: structure and dynamics

Nano-structured systems: kinetics of self-assembly

Chemical synthesis: routes to “all-polymers nanocomposites”

Development of instrumentation for dielectric measurements with nanoscale resolution based on EFM methods

On the other hand, from the point of view of training, the main goal of the line is to provide

young doctoral and post-doctoral researchers with the necessary interdisciplinary knowledge

and experience in the field of soft materials properties–much needed throughout Europe–which

will allow them to address some of the many scientific and technological challenges in the field.

2010

Financial support has been provided by various resources. Among them are: SoftComp (Network ofExcellence), DYNACOP (7th Framework Marie Curie Training Network) and ESMI (7th Framework, Coordination and Support Action for Integrated Activities). Support from industry is provided by Rhodia and Goodyear.



Dielectric Spectroscopy LabDifferent frequency and time-domain spectrometers covering more than 16th orders of magnitude in frequency/time.

Molecular Spectroscopy TechniquesInfrared Spectrometer FT-IRTerahertz Spectrometer

Microscopy LabAtomic Force Microscope (AFM)Optical/Confocal MicroscopeDesktop Scanning Electron Microscope

X-ray LabSmall Angle X-Ray Scattering (SAXS) technique: Rigaku PSAXS-LWide Angle X-Ray Scattering (WAXS) with the same instrument

Thermal Analysis TechniquesDifferential Scanning Calorimetry (DSC)Pressure-Volume-Temperature (PVT)Thermogravimetric Analysis (TGA)Dilatometry (DIL)

Mechanical Characterization TechniquesRheometry with simultaneous electric impedance analysisMiniature Material Tester

Chemistry LabDifferent techniques oriented to Polymer Synthesis and Click-Chemistry

Techniques Frequently Used in Large Scale FacilitiesInelastic and Quasielastic Neutron ScatteringX-ray Scattering by Synchrotron Radiation

Computing Facilities for Molecular Dynamics (MD) SimulationsSeveral computing clusters at CFM and other institutions (like DIPC) under collaborative research.Software for atomistic and coarse-grained MD-simulations.




2010

For the first time, the spontaneous self-assembly of micelles are captured using small

angle X-ray scattering techniques with a time resolution in the millisecond range. De-

tailed modelling shows that the data can be satisfactorily described using a rather simple

nucleation and growth model where only one chain can be added at a time.

In materials science and physical chemistry, self-assembly is an important route for manipulationand control for a rational design of nanostructures. Synthetic amphiphilic block copolymers belong to the family of self-assembling systems which, apart from the spontaneous self-assemblyproperty, exhibits tuneablity via control over block composition, molecular weight and cosol-vents. In order to fully understand and exploit the properties of self-assembled structures, thepathways of their formation need to be understood. So far, such a study has been exceedinglydifficult if not impossible because of the lack of experimental techniques that are able to captureand resolve the early stage of this rapid process.

Here we have taken advantage of advances in modern synchrotron radiation instrumentationand for the first time been able to capture and describe how self-assembly of amphiphilic blockcopolymers takes place in real time using the ID02 beamline at ESRF. Using block copolymersthat are molecularly dissolved in an organic polar solvent, micellization can be induced by simplyadding water. This process has been observed experimentally using the set-up illustrated in Fig-ure 1, where a stopped flow apparatus is used to assure rapid mixing of the two componentsin a millisecond time scale. The reaction itself is monitored directly using fast X-ray shots withsome millisecond time resolution that allowed the observation of the birth and growth of themicellar aggregates in time. The obtained scattering curves contain relevant structural charac-teristics of the micelles, such as sizes, volumes and density profiles.

The observed behavior can be quantitatively reproduced using a kinetic model involving inser-tion and expulsion of single block polymer chains (unimers) by combining classical nucleationand growth theory with the thermodynamic expression expected for block copolymers. It wasassumed that only single molecules (unimers) can be taken up for each cluster at a time. As seenin the simultaneous fits in Figure 2 a), the model agrees very well with the experimentally observed growth. In the beginning a very fast initial nucleation, or primary micellization, thatconsumes all the unimers can be observed. The final stage of the micellization is governed byunimer exchange following a type of ripening mechanism where small micelles slowly dissolveto provide further unimers and the larger ones gradually grow. This goes on until the micellesapproach the shallow minimum of the equilibrium size and the distribution narrows to reflectthe thermodynamic equilibrium. This scenario is summarized schematically in Figure 2 b).

The pathways of micelle formationR. Lund, L. Willner, M. Monkenbusch, P. Panine, Th. Narayanan, J. Colmenero, and D. Richter

Physical Review Letters, 102, 188301 (2009)

Highlight


The excellent agreement with this model strongly suggests that the most effective way for micelleformation is simple addition of unimers from a homogeneous solution. This insight gives noveland valuable information of not only the formation and kinetic pathways of these structures butalso the stability and lifetime of metastable nano-particles. This knowledge may be utilized forfacile predictive design and manipulation of nano-structures in e.g. medicine or material science.

Figure 1. Experimental set-up: The stopped flow set-up consists of two motorized syringes containingthe reservoirs with polymer solution and water respectively. Equal amounts of the solution are mixedand then transferred to the observation capillary within a few milliseconds- thereafter the growth isdetected by X-ray pulses.

Figure 2. (a) Time evolution of the mean aggregation number of micelles (P mean) fordifferent concentrations of the block copoly-mer. Continuous lines represent fits to the nucleation and growth model.

(b) Schematic representation of the micelliza-tion process involving a fast nucleation inwhich the unimer concentration is depletedand a slow growth to micelle/ unimer.


2009


Simulations of a nonentangled polymer blend with large dynamic asymmetry reveal

novel features for chain relaxation of the confined fast component. The latter strongly

resemble usual observations for entangled homopolymers. We suggest a more general

frame, beyond reptation models, for dynamic features usually associated to entangle-

ment effects.

We have performed molecular dynamics simulations on a simple model for polymer blends (Fig-ure 1). The selected values for the chain length N are in all cases much smaller than the entan-glement length of the corresponding homopolymer. A large dynamic asymmetry between thetwo components in the blend induces strong confinement effects for the fast component. Atodds with standard predictions of the Rouse model, strong nonexponential behaviour for theRouse normal modes is observed for the confined fast component. From simple scaling argu-ments we infer that strong nonexponentiality is an intrinsic feature which does not arise from asimple distribution of elementary exponential processes. Despite simulated chains being muchshorter than the entanglement length, strong dynamic asymmetry induces dynamic features,as anomalous scaling properties for the Rouse modes (see Figure 2), resembling observations instrongly entangled homopolymers. Very recent simulations of chemically realistic blends [Macro-molecules 43, 3036 (2010)] confirm this observation, suggesting that this is a general feature ofpolymer blends with large dynamic asymmetry.

This unusual behavior is associated to strong memory effects which break the Rouse-like assumption of time uncorrelation of the external forces acting on the tagged chain. The observedanomalous scaling laws for the Rouse modes strongly resemble predictions from recent theo-retical approaches based on generalized Langevin equations (GLE). Within the approach of renor-malized Rouse models for the memory kernel, nonexponentiality and anomalous scaling aredirectly connected to slow relaxation of density fluctuations around the tagged chain. The lattermay be induced by entanglement, but data reported here for the fast component suggest thatthis is not a necessary ingredient. Analogies with entangledlike dynamics are indeed observedeven for N = 4 monomers, provided that dynamic asymmetry in the blend is sufficiently strong.

The results of this work suggest a more general frame, beyond usual reptation-based models,for chain relaxation features usually associated to entanglement effects. They also open new pos-sibilities for the application of GLE methods in complex polymer mixtures.

Entangledlike chain dynamics in nonentangled polymer blends with large dynamic asymmetryA.J. Moreno and J. Colmenero


Highlight


Figure 1. Snapshot of a simulation cell. Green and orange spheres correspond to monomers of,respectively, the slow and fast components of the blend.

Figure 2. Main panel: For the fast B-com-ponent in the AB-blend, scaling of the

relaxation times of the chain normalmodes, τp, versus their wavelength N/p.

Inset: Temperature (T) dependence forthe ratio of the structural relaxation

times of the slow A- and fast- B compo-nents, which quantifies dynamic asym-

metry. N is the number of monomersper chain. DCM is the diffusivity of the

chain center-of-mass. Each symbol codecorresponds to a different temperature

(see legend), and each color code to adifferent N. Lines describe power law

behavior ~ (N/p)x. The exponentchanges from standard Rouse behavior,x ≈ 2, at high T (weak dynamic asymme-

try) to anomalous behavior, x ≈ 3.5, atlow T (strong asymmetry).


2008


The molecular motion in a polymer becomes increasingly sluggish when approaching

the glass transition from above. To rationalise the motion of polymer segments in such a

sluggish environment, the concept of cooperativity has been invoked. We provide a route

to evaluate the length scale associated to such a cooperative region. To do so we combine

the Adam-Gibbs theory of the glass transition with the self-concentration concept. The

resulting length scale is between 1-3 nm depending on the glass-forming polymer.

The nature of the glass transition is one of the most important unsolved problems in condensedmatter physics. Among the peculiar phenomena displayed by glass-forming liquids, the abruptincrease of the structural correlation time with decreasing temperature is one of the most in-triguing. In this framework, more than 40 years ago Adam and Gibbs theorized that such a pro-nounced temperature dependence is due to a cooperative process involving several basicstructural units forming cooperatively rearranging regions (CRR), which size increases with decreasing temperature.

To determine the size of such CRR, we have incorporated the concept of self-concentration inthe AG theory to polymer blends and polymer-mixture. The concept of self-concentration canbe explained as follows (see Figure 1): when a volume is centred on the basic structural unit ofthe polymers of the mixture, the effective concentration (Øeff) will be larger than the macroscopicone (Ø). If the typical length scale associated to a relaxational process is such that Øeff is largerthan Ø, the dynamics will be intermediate between that of the pure polymer and the averagedynamics of the mixture. This is the case for the length scale associated to the glass transition.Thus the self-concentration concept constitutes an extremely sensitive tool when exploringlength scales of the order of those expected for CRR.

Starting from these premises we have developed a model combining the AG theory with theself-concentration concept. The model relies on the fitting of just one parameter (α), namely theproportionality constant between the cooperative length scale and the configurational entropy.The latter is a central parameter in the AG theory as its decrease with decreasing temperaturecontrols the increase of both the relaxation time, observed experimentally, and the cooperativelength scale. The configurational entropy can be obtained from standard calorimetric measure-ments. As the only unknown parameter is polymer specific, its knowledge allows extracting thecooperative length scale of glass-forming polymers.

Polymer at the glass transition: Relaxation needs neighborsD. Cangialosi, A. Alegría, G.A. Schwartz, and J. Colmenero

The Journal of Chemical Physics 123, 144908 (2005)Physical Review E 76, 011514 (2007)

Highlight



To measure the segmental dynamics we have employed broadband dielectric spectroscopy(BDS). Precise determination of the specific heat of the pure components of the blends has beenperformed by modulated differential scanning calorimetry (MDSC).

As an example, we show in Figure 2 the segmental dynamics of poly(vinyl acetate) (PVAc) intoluene. The two glass-formers display a rather large dynamic contrast being the glass transitiontemperature (Tg) of PVAc equal to 304K and that of toluene equal to 117K. Moreover, being allmixtures highly concentrated in PVAc, the dielectric response can be attributed to the segmentalrelaxation of PVAc in the mixture. From inspection of Figure 2, we clearly observe that the dynamics of PVAc is accelerated by the presence of the more mobile toluene. The accelerationis enhanced for blend with larger toluene content. These qualitative results are quantitativelycaptured by our model as indicated by the solid lines in Figure 2. The parameter α obtained fromthe fitting of the model is reported in the inset of Figure 2. Extrapolating to 100% PVAc allowsobtaining the polymer specific α parameter.

Figure 3 displays the cooperative length scale, obtained from the knowledge of α, as a functionof temperature for several polymers. This length is between 1 and 3 nm for all polymers underconsideration and, notably, is correlated with the flexibility of the polymer being larger for themost rigid one. This result implies a possible connection between the cooperative length scaleand the inter-chain distance, which might be universal in glass-forming polymers.

Figure 2. Arrhenius plot for PVAc segmental dy-namics in PVAc/ toluene systems and pure PVAc.The solid lines are the fits of the model. Inset: Vari-ation of the α parameter with the average effectiveconcentration of PVAc in various environments.The solid lines are linear fits to experimental data.

Figure 3. Size of CRR vs. the temperature normalized at the Tg for all investigated polymers.

Figure 1. Schematic illustration of the self-concentration concept.


2007

Water has physical and chemical properties essential for life since, besides stabilizing the

biological structure; it enables bio-molecular motions and biological reactions. Therefore,

it is of central importance to investigate the dynamics of water associated with biomole-

cules. Here, we report a set of 20 different water mixtures with very different hydrophilic

substances. The temperature dependence of the water relaxation times exhibits a

crossover from non-Arrhenius to Arrhenius behavior at the Tg-range of all the mixtures

investigated so far. More interestingly, the temperature dependence of the relaxation

times presents universal features both above and below the crossover temperature.

The behavior of water closely associated to—or restricted by—other molecules and systems isa subject of very active research. The main driving force for these studies is that water in cellsand living organisms is always linked to proteins and other bio-molecules and hydration seemsto play a decisive role controlling the structure, stability and function of these systems. Therebyunderstanding hydrated systems in general and how the dynamics of water affects or controlthe properties of these systems are emerging questions of utmost importance.

In relatively rich water mixtures (typically between 20 and 50% wt. water content), by dielectricspectroscopy, water dynamics shows two relaxation processes in the low temperature range(130K–250K), provided water crystallization is avoided (see Figure 1 for fructose/water solutions).Process I was considered to be due to the cooperative rearrangement of the whole systemwhereas the faster process II has usually been associated to the reorientation of water moleculesin the solution.

Our recent work confirms that in all these solutions (see Figure 2), the temperature dependenceof the relaxation times corresponding to Process II exhibit a crossover from a non-Arrhenius be-havior towards and Arrhenius dependence in the temperature range where differential scanningcalorimetry shows the global glass transition (Tg). This result can be interpreted in the followingway. When the temperature is decreased towards Tg, the global dynamics becomes frozen butwater molecules still have a significant mobility to be detected. Below Tg, water molecules arein some way trapped in a frozen matrix and thereby their motions have to be restricted. As aconsequence, the temperature dependence of the relaxation times is Arrhenius like.

Universal features of hydration water dynamics in solutions of polymers, biopolymers and glass-forming materials S. Cerveny, A. Alegría, and J. Colmenero

Physical Review Letters 97, 189802 (2006) Physical Review E 77, 031803 (2008)

Highlight



When we compared the Arrhenius temperature dependence of water dynamics in the glassystate for all systems here considered we found very similar activation energies. An almost constantvalue Ea = (0.54 ±0.04) eV can be deduced. This implies that a master curve for the temperaturedependence of water dynamic below the crossover temperature could be obtained by properlyshifting the relaxation times of all systems in the Y-axis. The master curve so obtained is shownin Figure 3 and summarizes the universal behavior of water dynamics in twenty systems of verydifferent nature.

On the other hand, we can ask what the situation is concerning the temperature dependenceof process II above the glass-transition of the system. In this range, the mixture is in a supercooledliquid like state and thereby the temperature dependence of the relaxation times is non-Arrheniusas it has already been mentioned. Astonishingly, the data in this range corresponding to all systemshere considered can also be collapsed onto a new master curve. This is shown in Figure 4. Thisfinding evidences that the universality of the temperature dependence of water dynamics in (rel-ative rich) mixtures with hydrophilic substances holds both below and above the crossover range.

Figure 2. (a) Heat flow measured by DSC of5EG-water solution during heating at a rateof 10K/min. (b) Temperature dependence ofthe relaxation times on 5EG-water solution.

Figure 4. Master curve of the dielectric relaxationtime for hydration water dynamic in a wide variety ofsystems at temperature higher than Tg.

Figure 3. Master curve of the dielectric relaxationtime for water dynamics in a wide variety of sys-tems at temperature lower than Tg.

Figure 1. Loss component, ε΄΄, of the complex permittivityof fructose-water solution at 215K.

2006


The potential of (carefully validated) fully atomistic MD-simulations is demonstrated by

unravelling the puzzling situation concerning the dynamics of polybutadiene close to

the glass transition. The identification in real space of hopping processes has put into a

context the variety of experimental observations for this polymer. This was only possible

by selective scrutiny of the different atomic species. Though linked through chain con-

nectivity, polybutadiene hydrogens located in the different structural units preserve their

own dynamical identities close to the glass transition.

Many original works in polymer physics have been performed on the “in principle” simple andarchetypal polybutadiene, -[CH2-CH=CH-CH2-]n. In particular, this was the favorite sample forneutron scattering experiments during many years, yielding quite a number of relevant obser-vations, mainly by neutron spin echo (NSE). For instance, it was the first polymer where NSE meas-urements at the first structure factor peak revealed the structural (α) relaxation. Later, during apioneering NSE excursion in the intramolecular region, an additional process was found, thatwas active in the neighborhood of the glass transition (Tg = 178 K). The nearly identical temper-ature dependencies of the dielectric β-relaxation and the dynamic structure factor at the secondpeak (intrachain) suggested a common molecular origin for both processes. However, a differ-ence of more than two orders of magnitude in the associated characteristic timescales preventeda definitive connection between them (see Figure 1). In the mean time, the relaxation map ofpolybutadiene has become even more puzzling, since two additional processes were reportedfrom light scattering experiments (see Figure 1).

Trying to shed some light in the molecular origin of all these processes, we have performed fullyatomistic MD-simulations on this system at 200 K. Our cubic cell contained one chain of 130monomers with a microstructure (39 % cis; 53 % trans; 8 % vinyl units) similar to that of the realsample.

Two big advantages of fully MD-simulations are: (i) to easily allow monitoring different atomicspecies and (ii) to directly access the real space. We have exploited both in this work and an example of the outcome is shown in Figure 2. First of all, we realize that the main feature of thehydrogen motions at timescales close to the nanosecond is the predominance of localizedprocesses — the radial distribution functions develop a more or less evident second maximumat about 2.7 Å. It is worth noting that this feature is hidden in the reciprocal space accessed by

Polybutadiene dynamics close to the Glass Transition: Hop,hop! We’re freezing!J. Colmenero, A. Arbe, F. Alvarez, A. Narros, M. Monkenbusch, and D. Richter

Europhysics Letters 71, 262 (2005)

Highlight



Figure 1. Variety of timescales identified for polybu-tadiene by different experimental methods (emptysymbols) and the processes observed by the simula-tions (full dots).

Figure 2. Radial self-correlation function at t = 1 ns obtained from the MD-simulations for the different hydrogens in polybutadiene (thecolors indicate for which atom).

the experiments. The second observation is the markedly heterogeneous behavior: each kind ofhydrogen evolves in a different way! The most diverse motions seem to be carried out by the hydrogens attached to the double bonds in the cis and trans units (see the insert of Figure 2).

The real space data of these two species were fitted by considering simultaneous occurrence ofhopping processes and sublinear diffusion due to the structural relaxation. We obtained the fol-lowing results: The trans hydrogens undergo jumps of a well defined length, 2.5 Å, while the cishydrogens show jump distances broadly distributed around the same value. For both kinds ofatoms we obtained broad distributions of characteristic times that can be attributed to the inherent disorder in our polymer. Interestingly, the average timescale observed for the cis atomsis much longer than that characterizing the trans motions. They have been displayed in Figure 1.The comparison with previous experimental results is revealing: (i) the fastest motions of thetrans units are probably responsible for the light scattering observations; (ii) the dielectric β-relaxation is produced by the localized motions carried out by the cis group —very plausible,since the dipole moment in polybutadiene is associated to this unit—; and (iii) NSE delivers anaverage of both motions. This is also logical, since the dynamic structure factor relates to all atomsin the sample, carbons and deuterons, and therefore an intermediate timescale is observed. Thus,the controversial polybutadiene experimental observations are just the result of rich local dynam-ics at microscopic level. Finally, concerning the subdiffusive component of the motions, we founda perfect agreement with the expectation for the contribution of the α-relaxation (see Figure 1),strongly supporting the consistency of the framework and the analysis of the data.

2005


ISI Publications

Recovered bandgap absorption of single-walled carbon nanotubes in acetone and alcohols.Cao A, Talapatra S, Choi YY, Vajtai R, Ajayan PM, Filin A, Persans P, Rubio A.Advanced Materials 17, 147 (2005).

Pulsed laser deposition of Co and growth of CoSi2 on Si(111)Loffler M, Cordon J, Weinelt M, Ortega JE, Fauster T.Applied Physics A-Materials Science & Processing 81, 1651 (2005).

Role of the surface geometry and electronic structure in STM images of O/Ru(0001).Corriol C, Calleja F, Arnau A, Hinarejos JJ, Vázquez de Parga AL, Hofer W, Miranda R.Chemical Physics Letters 405, 131 (2005).

Relationship between dynamics and thermodynamics in glass-forming polymers.Cangialosi D, Alegría A, Colmenero J.Europhysics Letters 70, 614 (2005).

The decisive influence of local chain dynamics of the overall dynamic structure factor close to theglass transition.Colmenero J, Arbe A, Alvarez F, Narros A, Monkenbusch M, Richter D.Europhysics Letters 71, 262 (2005).

TDDFT from molecules to solids: the role of long-range interactions.Sottile F, Bruneval F, Marinopoulos AG, Dash L, Borri S, Olevano V, Vast N, Rubio A, Reining L.International Journal of Quantum Chemistry 102, 684 (2005).

Effect of Stress and/or Field Annealing on the Magnetic Behavior of the (Co77 Si13.5B9.5)90 Fe7Nb3Amorphous Alloy.Miguel C, Zhukov AP, del Val JJ, Ramírez de Arellano A, González J.Journal of Applied Physics 97, 034911 (2005).

Heterogeneous dynamics of poly(vinyl acetate) far above Tg. A combined study by dielectric spectroscopy and quasi-elastic neutron scattering.Tyagi M, Alegría A, Colmenero J.Journal of Chemical Physics 122, 244909 (2005).

Sub-Tg dynamics in polycarbonate by Neutron Scattering and its relation with secondary gamma-relaxations.Arrese-Igor S, Arbe A, Colmenero J, Alegría A, Frick B.Journal of Chemical Physics 123, 014907 (2005).


Combining configurational entropy and self-concentration to describe the component dynamics in miscible polymer blends.Cangialosi D, Schwartz GA, Alegria A, Colmenero J.Journal of Chemical Physics 123, 144908 (2005).

Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory.Holas A, March NH, Rubio A.Journal of Chemical Physics 123, 194104 (2005).

Structural, magnetic and electrical transport properties in cold-drawn Fe-rich wires.García C, Chizhik A, del Val JJ, Zhukov AP, Blanco JM, González J.Journal of Magnetism and Magnetic Materials 294, 193 (2005).

Coercivity and induced magnetic anisotropy by stress and/or field annealing in Fe- and Co- based in (Finemet-type) amorphous alloy.Miguel C, Zhukov A, del Val JJ, González J.Journal of Magnetism and Magnetic Materials 294, 245 (2005).

Changes in non-linear potential scattering theory in electron gases brought about by reducing dimensionality.March N, Howard IA, Nagy I, Echenique PM.Journal of Mathematical Physics 46, 072104 (2005).

Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine.Schaftenaar G, De Wijs GA, Sánchez-Portal D, Vlieg E.Journal of Molecular Structure-Theochem 717, 205 (2005).

Correlation between temperature-pressure dependence of the α-relaxation and configurational entropy for a glass-forming polymer.Schwartz GA, Tellechea E, Colmenero J, Alegría A.Journal of Non-Crystalline Solids 351, 2616 (2005).

Effect of cold-drawing on the secondary dielectric relaxation of bisphenol-A polycarbonate.Michelena O, Colmenero J, Alegría A.Journal of Non-Crystalline Solids 351, 2652 (2005).

Inelastic neutron scattering for investigating the dynamics of confined glass forming liquids.Frick B, Alba-Simionesco C, Dosseh G, Le Quellec C, Moreno AJ, Colmenero J, Schönhals A, Zorn R, Chrissopoulou K, Anastasiadis SH, Dalnoki-Veress K.Journal of Non-Crystalline Solids 351, 2657 (2005).

A dielectric test of the validity of the Adam-Gibbs equation out-of-equilibrium: Polymers vs. small molecules.Alegria A, Goitiandia L.Journal of Non-Crystalline Solids 351, 33 (2005).

Surface plasmons in metallic structures.Pitarke JM, Silkin VM, Chulkov EV, Echenique PM.Journal of Optics A-Pure and Applied Optics 7, S73 (2005).

Optical absorption in the blue fluorescent protein: a first principles study.López X, Marques MAL, Castro A, Rubio A.Journal of the American Chemical Society 127, 12329 (2005).

Semi-classical propagation and spectral analysis in the H- ion interacting with a metallic surface.Zuluaga JJ, Mahecha J, Chulkov EV.Journal of Theoretical & Computational Chemistry 4, 357 (2005).

Dynamics of Polyethersulfone Phenylene Rings: A Quasielastic Neutron Scattering Study.Quintana I, Arbe A, Colmenero J, Frick B.Macromolecules 38, 3999 (2005).

2005


Dielectric investigation of the low temperature dynamics in poly(vinyl methyl ether)/H20 system.Cerveny S, Colmenero J, Alegría A.Macromolecules 38, 7056 (2005).

Partial structure factors in 1,4-polybutadiene. A combined neutron scattering and molecular dynamics simulations study.Narros A, Arbe A, Alvarez F, Colmenero J, Zorn R, Schweika W, Richter D.Macromolecules 38, 9847 (2005).

The lifetime of electronic excitations in metal clusters.Quijada M, Díez Muiño R, Echenique PM.Nanotechnology 16, S176 (2005).

Structural models for Si(533)-Au atomic chain reconstruction.Riikonen S, Sánchez-Portal D.Nanotechnology 16, S218 (2005).

Direct observation of electron dynamics in the attosecond domain.Föhlisch A, Feulner P, Hennies F, Fink A, Menzel D, Sánchez Portal D, Echenique PM, Wurth W.Nature 436, 373 (2005).

Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime.Gómez-Navarro C, de Pablo PJ, Gómez-Herrero J, Biel B, Garcia-Vidal FJ, Rubio A, Flores F.Nature Materials 4, 534 (2005).

One-dimensional versus two-dimensional electronic states in vicinal surfaces.Ortega JE, Ruiz-Osés M, Cordón J, Mugarza A, Kuntze J, Schiller F.New Journal of Physics 7, 101 (2005).

Energy loss of ions interacting with metal surfaces.Juaristi JI.Nuclear Instruments and Methods in Physics Research B 230, 148 (2005).

Stopping power and Cherenkov radiation in pohotonic crystals.Zabala N, García de Abajo FJ, Rivacoba A, Pattantyus-Abraham AG, Wolf MO, Blanco LA, Echenique PM.Nuclear Instruments and Methods in Physics Research B 230, 24 (2005).

Spin effects in the screening and Auger neutralization of He+ ions in a spin-polarized electron gas.Alducin M, Diez Muiño R, Juaristi JI.Nuclear Instruments and Methods in Physics Research B 230, 431 (2005).

Vicinage effects in the energy loss of slow LiH molecules in metals.Alducin M, Díez Muiño R, Salin A.Nuclear Instruments and Methods in Physics Research B 232, 178 (2005).

Role of projectile charge state in convoy electron emission by fast protons colliding with LiF(001).Aldazabal I, Gravielle MS, Miraglia JE, Arnau A, Ponce VH.Nuclear Instruments and Methods in Physics Research B 232, 53 (2005).

Charge state dependent kinetic electron emission induced by Nq+ ions in a spin-polarized electron gas.Vincent R, Juaristi JI.Nuclear Instruments and Methods in Physics Research B 232, 67 (2005).

Electron emission in the Auger neutralization of a spin-polarized He+ ion embedded in a free electron gas.Juaristi JI, Alducin M, Díez Muiño R, Rösler M.Nuclear Instruments and Methods in Physics Research B 232, 73 (2005).

Publications


2005

Absorption dependence of reflectance in NdAl3(BO3)4 laser crystal powder.Illarramendi MA, Aramburu I, Fernández J, Balda R, Noginov MA.Optical Materials 27, 1686 (2005).

Self-tuning in birefringent La3Ga5SiO14:Nd3+ laser crystal.Aramburu I, Iparraguirre I, Illarramendi MA, Azkargorta J, Fernández J, Balda R.Optical Materials 27, 1692 (2005).

Laser dynamics and upconversion processes in Nd3+-doped yttrofluorite crystals.Iparraguirre I, Azkargorta J, Balda R, Fernández J.Optical Materials 27, 1697 (2005).

Origin of the infrared to visible upconversion mechanisms in Nd3+-doped potassium lead chloride crystal.Mendioroz A, Balda R, Al-Saleh M, Fernández J.Optical Materials 27, 1704 (2005).

The density of electromagnetic modes in photonic crystals based on the pyrochlore and kagomé lattices.Garcia-Adeva AJ, Balda R, Fernandez J.Optical Materials 27, 1733 (2005).

Optical properties of Yb3+ ions in halogeno-sulphide glasses.Le Person J, Nazabal V, Balda R, Adam JL, Fernández J.Optical Materials 27, 1748 (2005).

Rare earths in nanocrystalline glass–ceramics.Lahoz F, Martín IR, Rodríguez-Mendoza UR, Iparraguirre I, Azkargorta J, Mendioroz A, Balda R, Fernández J, Lavín V.Optical Materials 27, 1762 (2005).

Optical spectroscopy of Tm3+ ions in GeO2–PbO–Nb2O5 glasses.Balda R, Lacha LM, Fernández J, Fernández-Navarro JM.Optical Materials 27, 1771 (2005).

Energy transfer studies in Eu3+-doped lead–niobium–germanate glasses.Balda R, Fernández J, Lacha LM, Arriandiaga MA, Fernández-Navarro JM.Optical Materials 27, 1776 (2005).

Wavelength tuning of Titanium Sapphire Laser by its own crystal birefringence.Iparraguirre I, Aramburu I, Azkargorta J, Illarramendi MA, Fernández J, Balda R.Optics Express 13, 4, 1254 (2005).

Investigation of site-selective symmetries of Eu3+ ions in KPb2Cl5 by using optical spectroscopy.Cascales C, Fernández J, Balda R.Optics Express 13, 6, 2141 (2005).

Giant light absorption by plasmons in a nanoporous metal film.Teperik TV, Popov VV, García de Abajo FJ.Physica Status Solidi A 202, 362 (2005).

Semi-classical calculation of resonant states of a charged particle interacting with a metallic surface.Zuluaga JJ, Mahecha J, Chulkov EV.Physica Status Solidi B-Basic Solid State Physics 242, 2010 (2005).

Tuneable coupling of surface plasmon-polaritons and Mie plasmons on a planar surface of nanoporous metal.Teperik TB, Popov VV, García de Abajo FJ, Baumberg JJ.Physica Status Solidi C 11, 3912 (2005).

2005


Transport cross sections based on a screened interaction potential: Comparison of classical and quantum-mechanical results.Vincent R, Juaristi JI, Nagy I.Physical Review A 71, 062902 (2005).

Band-structure-based collisional model for electronic excitations in ion-surface collisions.Faraggi MN, Gravielle MS, Alducin M, Juaristi JI, Silkin VM.Physical Review A 72, 012901 (2005).

Spin-dependent electron emission from metals in the neutralization of He+ ions.Alducin M, Juaristi JI, Diez Muíño R, Rösler M, Echenique PM.Physical Review A 72, 024901 (2005).

Raman spectra of BN-nanotubes: Ab-initio and bond-polarization model calculations.Wirtz L, Lazzeri M, Mauri F, Rubio A.Physical Review B (Rapid Communications) 71, 241402 (2005).

Role of electromagnetic trapped modes in extraordinary transmission in nanostructured materials.Borisov AG, García de Abajo FJ, Shabanov SV.Physical Review B 71, 075408 (2005).

Void plasmons and total absorption of light in nanoporous metallic films.Teperik TV, Popov VV, García de Abajo FJ.Physical Review B 71, 085408 (2005).

Variational approach to the scattering of charged particles by a many-electron system.Nazarov VU, Nishigaki S, Pitarke JM, Kim CS.Physical Review B 71, 113105 (2005).

Variational solution of the T-matrix integral equation.Nechaev IA, Chulkov EV.Physical Review B 71, 115104 (2005).

Time-dependent density-functional theory for the stopping power of an interacting electron gas for slow ions.Nazarov VU, Pitarke JM, Kim CS, Takada Y.Physical Review B 71, 121106 (R) (2005).

Nonlinear screening and stopping power in two-dimensional electron gases.Zaremba E, Nagy I, Echenique PM.Physical Review B 71, 125323 (2005).

Role of electron-phonon interactions versus electron-electron interactions in the broadening mecha-nism of the electron and hole linewidths in bulk Be.Sklyadneva IY, Chulkov EV, Schöne W, Silkin VM, Keyling R, Echenique PM.Physical Review B 71, 174302 (2005).

Electronic structure and Fermi surface of Bi(100).Hofmann Ph, Gayone JE, Bihlmayer G, Koroteev YuM, Chulkov EV.Physical Review B 71, 195413 (2005).

Self-consistent study of electron confinement to metallic thin films on solid surfaces.Ogando E, Zabala N, Chulkov EV, Puska MJ.Physical Review B 71, 205401(2005).

Plasmon tunability in metallodielectric metamaterials.Riikonen S, Romero I, García de Abajo FJ.Physical Review B 71, 235104 (2005).

Publications20

05


Optical properties of coupled metallic nanorods for field-enhanced spectroscopy.Aizpurua J, Bryant G, Richter LJ, García de Abajo FJ, Kelley BK, Mallouk T.Physical Review B 71, 235420 (2005).

First-principles study of the atomic and electronic structure of the Si(111)-(5x2)-Au surface reconstruction.Riikonen S, Sánchez-Portal D.Physical Review B 71, 235423 (2005).

Surface phonons on Al(111) surface covered by alkali metals.Rusina GG, Eremeev SV, Borisova SD, Sklyadneva IY, Chulkov EV.Physical Review B 71, 245401 (2005).

Calculation of pair correlations in a high-density electron gas: Constraints for effective interparticle potentials.Díez Muiño R, Nagy I, Echenique PM.Physical Review B 72, 075117 (2005).

Electron-phonon coupling on the Mg(0001) surface.Kim TK, Sorensen TS, Wolfring E, Li H, Chulkov EV, Hofmann P.Physical Review B 72, 075422 (2005).

Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations.Mönig H, Sun J, Koroteev YuM, Bihlmayer G, Wells J, Chulkov EV, Pohl K, Hofmann P.Physical Review B 72, 085410 (2005).

Acoustic surface plasmons in the noble metals Cu, Ag and Au.Silkin VM, Pitarke JM, Chulkov EV, Echenique PM.Physical Review B 72, 115435 (2005).

Curvature of the total electron density at critical coupling.Galindo A, Nagy I, Díez Muiño R, Echenique PM.Physical Review B 72, 125113 (2005).

Electron-hole and plasmon excitations in 3d transition metals: Ab initio calculations and inelastic x-ray scattering measurements.Gurtubay IG, Pitarke JM, Ku W, Eguiluz AG, Larson BC, Tischler J, Zschack P, Finkelstein KD.Physical Review B 72, 125117 (2005).

GW+T theory of excited electron lifetimes in metals.Zhukov VP, Chulkov EV, Echenique PM.Physical Review B 72, 155109 (2005).

Dynamics of the infrared-to-visible upconversion in an Er3+-doped KPb2Br5 crystal.Garcia-Adeva AJ, Balda R, Fernandez J, Nyein EE, Hommerich U.Physical Review B 72, 165116 (2005).

Lifetimes of Shockley electrons and holes at Cu(111).Vergniory MG, Pitarke JM, Crampin S.Physical Review B 72, 193401 (2005).

Finite size effects in surface states of stepped Cu nanostripes.Ortega JE, Ruiz-Oses M, Kuntze J.Physical Review B 72, 195416 (2005).

Time-dependent quantum transport: a practical scheme using density functional theory.Kurth S, Stefanucci G, Almbladh CO, Rubio A, Gross EKU.Physical Review B 72, 35308 (2005).

2005


Full transmission through perfect-conductor subwavelength hole arrays.García de Abajo FJ, Gómez-Medina G, Sáenz JJ.Physical Review E 72, 016608 (2005).

Dynamics of poly(ethylene oxide) in a blend with poly(methyl methacrylate): A quasielastic neutron scattering and molecular dynamics simulations study.Genix AC, Arbe A, Alvarez F, Colmenero J, Willner L, Richter D.Physical Review E 72, 031808 (2005).

Fermi gap stabilization of an incommensurate two-dimensional superstructure.Schiller F, Cordón J, Vyalikh D, Rubio A, Ortega JE.Physical Review Letters 94, 016103 (2005).

Reflectance anisotropy spectra of the diamond (100)-(2X1) surface: Evidence of strongly bound surface state excitons.Palummo M, Pulci O, del Sole R, Marini A, Schwitters M, Haines SR, Williams KH, Martin DS, Weightman P, Butler JE.Physical Review Letters 94, 087404 (2005).

Scattering of surface states at step edges in nanostripe arrays.Schiller F, Ruiz-Osés M, Cordón J, Ortega JE.Physical Review Letters 95, 066805 (2005).

Tunneling mechanism of light transmission through metallic films.García de Abajo FJ, Gómez-Santos G, Blanco LA, Borisov AG, Shabanov SV.Physical Review Letters 95, 067403 (2005).

Nanoscopic ultrafast space-time-resolved spectroscopy.Brixner T, García de Abajo FJ, Schneider J, Pfeiffer W.Physical Review Letters 95, 093901 (2005).

Surface state scattering at a buried interface.Schiller F, Keyling R, Chulkov EV, Ortega JE.Physical Review Letters 95, 126402 (2005).

Role of Elastic Scattering in Electron Dynamics at Ordered Alkali Overlayers on Cu(111).Corriol C, Silkin VM, Sánchez-Portal D, Arnau A, Chulkov EV, Echenique PM, von Hofe T, Kliewer J,Króger J, Berndt R.Physical Review Letters 95, 176802 (2005).

Electromagnetic Surface Modes in Structured Perfect-Conductor Surfaces.García de Abajo FJ, Sáenz JJ.Physical Review Letters 95, 233901 (2005).

Anderson localization in carbon nanotubes: defect density and temperature effects.Biel B, Garcia-Vidal FJ, Rubio A, Flores F.Physical Review Letters 95, 266801 (2005).

Total resonant absorption of light by plasmons on the nanoporous surface of a metal.Teperik TV, Popov VV, García de Abajo FJ.Physics of the Solid State 47, 178 (2005).

Diffusional and vibrational properties of Cu (001)–c(2X2)–Pd surface alloys.Eremeev SV, Rusina GG, Sklyadneva IY, Borisova SD, Chulkov EV.Physics of the Solid State 47, 758 (2005).

Publications20

05


Neutron Scattering Investigations on Methyl Group Dynamics in Polymers.Colmenero J, Moreno AJ, Alegría A.Progress in Polymer Science 30, 1147 (2005).

A viable way to tailor carbon nanomaterials by irradiationinduced transformations.Caudillo R, Troiani HE, Miki-Yoshida M, Marques MAL, Rubio A, Yacamán MJ.Radiation Physics and Chemistry 73, 334 (2005).

Induced charge-density oscilations at metal surfaces.Silkin VM, Nechaev IA, Chulkov EV, Echenique PM.Surface Science 588, L239 (2005).

Electron-phonon coupling and lifetimes of excited surface states.Hellsing B, Eiguren A, Chulkov EV, Echenique PM.Surface Science 593, 12 (2005).

2006

Synthesis and Optical Properties of Gold Nanodecahedra with Size Control.Sánchez-Iglesias A, Pastoriza-Santos I, Pérez-Juste J, Rodríguez-González B, García de Abajo FJ, Liz-Marzán LM.Advanced Materials 18, 2529 (2006).

Adaptive ultrafast nano-optics in a tight focus.Brixner T, Garcia de Abajo FJ, Spindler C, Pfeiffer W.Applied Physics B-Lasers and Optics 84, 89 (2006).

High Curie temperatures in (Ga,Mn)N from Mn clustering.Hynninen T, Raebiger H, Von Boehm J, Ayuela A.Applied Physics Letters 88, 122501(2006).

Electronic excitations in metal and at metal surfaces.Chulkov EV, Borisov AG, Gauyacq JP, Sánchez-Portal D, Silkin VM, Zhukov VP, Echenique PM.Chemical Reviews 106, 4160 (2006).

X-ray photoelectron diffraction study of ultrathin PbTiO3 films.Despont L, Lichtensteiger C, Clerc F, Garnier MG, Garcia de Abajo FJ, Van Hove MA, Triscone JM, Aebi P.European Physical Journal B 49, 141 (2006).

No Evidence of Metallic Methane at High Pressure.Martínez-Canales M, Bergara A.High Pressure Research 26, 369 (2006).

Fermi Surface Deformation in Lithium Under High Pressure.Rodriguez-Prieto A, Bergara A.High Pressure Research 26, 461 (2006).


Quantum size effects in metallic overlayers.Zabala N, Ogando E, Chulkov EV, Puska MJ.Izvestia RAN, Seria Fiz. 70, 894 (2006).

Studies of structural and magnetic properties of glass-coated nanocrystalline Fe79Hf7B12Si2 microwires. Garcia C, Zhukov A, Gonzalez J, Zhukova V, Varga R, del Val JJ, Larin V, Blanco JM.Journal of Alloys and Compounds 423, 116 (2006).

Structural, magnetic, and magnetostriction behaviors during the nanocrystallization of the amorphous Ni5Fe68.5Si13.5B9Nb3Cu1 alloy. Iturriza N, Garcia C, Fernandez L, del Val JJ, Gonzalez J, Blanco JM, Vara G, Pierna AR.Journal of Applied Physics 99, 08F104 (2006).

Stress dependence of coercivity in nanocrystalline Fe79Hf7B12Si2 glass-coated microwires.Garcia C, Zhukov A, Gonzalez J, Zhukova V, Varga R, del Val JJ, Larin V, Chizhik A, Blanco JM. Journal of Applied Physics 99, 08F116 (2006).

Small-angle neutron-scattering studies of reentrant spin-glass behavior in Fe-Al alloys .Rodriguez DM, Plazaola F, del Val JJ, Garitaonandia JS, Cuello GJ, Dewhurst C.Journal of Applied Physics 99, 08H502 (2006).

A thermodynamic approach to the fragility of glass-forming polymers.Cangialosi D, Alegría A, Colmenero J.Journal of Chemical Physics 124, 024906 (2006).

Electronic structure and excitations of oligoacenes from ab initio calculations.Kadantsev ES, Stott MJ, Rubio A.Journal of Chemical Physics 124, 134901 (2006).

Density functionals from many-body perturbation theory: the bandgap forsemiconductors and insulators.Grüning M, Marini A, Rubio A.Journal of Chemical Physics 124, 154108 (2006).

Describing the component dynamics in miscible polymer blends: Towards a fully predictive model.Schwartz GA, Cangialosi D, Alegría A, Colmenero J.Journal of Chemical Physics 124, 154904 (2006).

Is There a Higher-Order Mode Coupling Transition in Polymer Blends?Moreno AJ, Colmenero J.Journal of Chemical Physics 124, 184906 (2006).

Water dynamics in n-propylene glycol aqueous solutions.Cerveny S, Schwartz GA, Alegría A, Bergman R, Swenson J.Journal of Chemical Physics 124, 194501 (2006).

Logarithmic relaxation in a kinetically constrained model.Moreno AJ, Colmenero J.Journal of Chemical Physics 125, 016101 (2006).

Photoabsorption spectra of Ti8C12 metallocarbohedrynes: Theoretical spectroscopy within time-dependent density functional theory.Martinez JI, Castro A, Rubio A, Alonso JA.Journal of Chemical Physics 125, 074311 (2006).

Low sticking probability in the nonactivated dissociation of N2 molecules on W(110).Alducin M, Díez Muiño R, Busnengo HF, Salin A.Journal of Chemical Physics 125, 144705 (2006).

Publications


2006

Electronic structure of C60 on Au(887).Schiller F, Ruiz-Oses M, Ortega JE, Segovia P, Martinez-Blanco J, Doyle BP, Perez-Dieste V, Lobo J, Neel N, Berndt R, Kroger J.Journal of Chemical Physics 125, 144719 (2006).

Plasticizer effect on the dynamics of polyvinylchloride studied by dielectric spectroscopy and quasielastic neutron scattering.Zorn R, Monkenbusch M, Richter D, Alegria A, Colmenero J, Farago B.Journal of Chemical Physics 125, 154904 (2006).

Relaxation scenarios in a mixture of large and small spheres: dependence on the size disparity.Moreno AJ, Colmenero J.Journal of Chemical Physics 125, 164507 (2006).

Scanning tunneling microscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite.Dubois M, Latil S, Scifo L, Grévin B, Rubio A.Journal of Chemical Physics 125, 34708 (2006).

Optical absorption spectra of V4+ isomers: one example of first-principles theoretical spectroscopy

with time-dependent density functional theory.Martinez JI, Castro A, Rubio A, Alonso JA.Journal of Computational and Theoretical Nanoscience 3, 1 (2006).

Spectroscopic properties of Yb3+ ions in halogeno-sulfide glasses.Balda R, Seznec V, Nazabal V, Adam JL, Al-Saleh M, Fernandez J.Journal of Non-Crystalline Solids 352, 2444 (2006).

Site selective spectroscopy of Eu3+ in heavy-metal oxide glasses.Cascales C, Balda R, Fernandez J, Arriandiaga MA, Fdez-Navarro JM.Journal of Non-Crystalline Solids 352, 24489 (2006).

Hydrogen dynamics in polyethersulfone: A quasielastic neutron scattering study in the high-momentum transfer region.Quintana I, Arbe A, Colmenero J, Frick B.Journal of Non-Crystalline Solids 352, 4610 (2006).

Molecular motions in glassy polycarbonate below its glass transition temperature.Arrese-Igor S, Mitxelena O, Arbe A, Alegría A, Colmenero J, Frick B.Journal of Non-Crystalline Solids 352, 5072 (2006).

Soft magnetic behaviour of nanocrystalline Fe-based glass-coated microwires.Garcia C, Zhukov A, Ipatov M, Zhukova V, del Val JJ, Dominguez L, Blanco JM, Larin V, Gonzalez J.Journal of Optoelectronics and Advanced Materials 8, 1667 (2006).

Surface magnetic behavior and microstructures of ferromagnetic(Co77Si13.5B9.5)(90)Fe7Nb3 ribbons.Fernandez L, Chizhik A, Iturriza N, del Val JJ, Gonzalez J.Journal of Optoelectronics and Advanced Materials 8, 1698 (2006).

Water Adsorption and Diffusion on NaCl(100).Cabrera-Sanfelix P, Arnau A, Darling GR, Sanchez-Portal D.Journal of Physical Chemistry B 110, 24559 (2006).

Self-Assembly of Heterogeneous Supramolecular Structures with Uniaxial Anisotropy.Ruiz-Osés M, Gonzalez-Lakunza N, Silanes I, Gourdon A, Arnau A, Ortega JE.Journal of Physical Chemistry B 110, 25573 (2006).

2006


A TDDFT study of the excited states of DNA bases and their assemblies.Varsano V, Di Felice R, Marqués MAL, Rubio A.Journal of Physical Chemistry B 110, 7129 (2006).

Pressure Induced Metallization of Germane.Martinez-Canales M, Bergara A, Feng J, Grochala W.Journal of Physics and Chemistry of Solids 67, 2095 (2006).

Electron-phonon contribution to the phonon and excited electron (hole) linewidths in bulk Pd.Sklyadneva IY, Leonardo A, Echenique PM, Eremeev SV, Chulkov EV.Journal of Physics-Condensed Matter 18, 7923 (2006).

Modelling nanostructures with vicinal surfaces.Mugarza A, Schiller F, Kuntze J, Cordón J, Ruiz-Osés M, Ortega JE.Journal of Physics-Condensed Matter 18, S27 (2006).

Seeded Growth of Submicron Au Colloids with Quadrupole Plasmon Resonance Modes.Rodríguez-Fernández J, Pérez-Juste J, García de Abajo FJ, Liz-Marzán LM.Langmuir 22, 7007 (2006).

Quasielastic neutron scattering study on the effect of blending on the dynamics of head-to-headpoly(propylene) and poly(ethylene-propylene).Aparicio RP, Arbe A, Colmenero J, Frick B, Willner L, Richter D, Fetters LJ.Macromolecules 39, 1060 (2006).

On the Molecular Motions Originating from the Dielectric γ-Relaxation of Bisphenol-A Polycarbonate.Alegría A, Mitxelena O, Colmenero J.Macromolecules 39, 2691 (2006).

Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the dy-namics of poly(ethylene oxide) in a blend with poly(vinyl acetate).Tyagi M, Arbe A, Colmenero J, Frick B, Stewart JR.Macromolecules 39, 3007 (2006).

Pressure-temperature dependence of polymer segmental dynamics. Comparison between the Adam-Gibbs approach and density scalings.Schwartz GA, Colmenero J, Alegría A.Macromolecules 39, 3931 (2006).

Local structure of syndiotactic poly(methyl methacrylate). A combined study by neutron diffractionwith polarization analysis and atomistic molecular dynamics simulations.Genix AC, Arbe A, Alvarez F, Colmenero J, Schweika W, Richter D.Macromolecules 39, 3947 (2006).

Modeling the Dynamics of Head-to-Head Polypropylene in Blends with Polyisobutylene.Cangialosi D, Alegría A, Colmenero J.Macromolecules 39, 448 (2006).

Self- and collective dynamics of syndiotactic poly(methyl methacrylate). A combined study by quasielastic neutron scattering and atomistic molecular dynamics simulations.Genix AC, Arbe A, Alvarez F, Colmenero J, Farago B, Wischnewski A, Richter D.Macromolecules 39, 6260 (2006).

Predicting the time scale of the component dynamics of miscible polymer blends: Thepolyisoprene/poly(vinylethylene) case. Cangialosi D, Alegria A, Colmenero J.Macromolecules 39, 7149 (2006).

Publications


2006

Probing the electronic properties of self-organized poly(3-dodecylthiophene) monolayer single chain scale.Wirtz L, Marini A, Grüning M, Rubio A.Nano Letters 6, 1711 (2006).

Raman spectroscopy of Single-Wall boron nitride nanotubes.Arenal R, Ferrari AC, Reich S, Wirtz L, Mevellec JY, Lefrant S, Rubio A, Lois A.Nano Letters 6, 1812 (2006).

Corrigendum: Complete photo-fragmentation of the deuterium molecule.Weber T, Czasch AO, Jagutzki O, Müller AK, Mergel V, Kheifets A, Rotenberg E, Meigs G, Prior MH, Daveau S, Landers A, Cocke CL, Osipov T, Díez Muiño R, Schmidt-Böcking H, Dörner R.Nature 443, 1014 (2006).

Curvature of the total electron density at critical coupling: attractive impurity in an electron gas.Galindo A, Nagy I, Díez Muiño R, Echenique PM.New Journal of Physics 8, 299 (2006).

Spectroscopic study of Nd3+/Yb3+ in disordered potassium bismuth molybdate laser crystals.Balda R, Fernández J, Iparraguirre I, Al-Saleh M.Optical Materials 28, 1247 (2006).

Effect of concentration on the infrared emissions of Tm3+ ions in lead niobium germanate glasses.Balda R, Fernandez J, Arriandiaga MA, Lacha LM, Fernandez-Navarro JM.Optical Materials 28, 1253 (2006).

Infrared to visible upconversion of Nd3+ ions in KPb2Br5 low phonon crystal.Balda R, Fernandez J, Nyein EE, Hommerich U.Optics Express 14, 3993 (2006).

Site and lattice resonances in metallic hole arrays.Garcia de Abajo FJ, Saenz JJ, Campillo I, Dolado JS.Optics Express 14, 7 (2006).

Plasmons in nearly touching metallic nanoparticles: singular response in the limit of touching dimers.Romero I, Aizpurua J, Bryant GW, García de Abajo FJ.Optics Express 14, 9988 (2006).

Effects of Mn clustering on ferromagnetism in (Ga,Mn)As.Raebiger H, Hynninen T, Ayuela A, Von Boehm J.Physica B-Condensed Matter 376, 643 (2006).

Octopus: a tool for the application of time-dependent density functional theory.Castro A, Marques MAL, Appel H, Oliveira M, Rozzi CA, Andrade X, Lorenzen F, Gross EKU, Rubio A.Physica Status Solidi B-Basic Solid State Physics 243, 2465 (2006).

Quantum-size effects in the energy loss of charged particles interacting with a confined two-dimensional electron gas.Borisov AG, Juaristi JI, Díez Muiño R, Sánchez-Portal D, Echenique PM.Physical Review A 73, 012901 (2006).

Effect of spatial nonlocality on the density functional band gap.Grüning M, Marini A, Rubio A.Physical Review B (rapid communications) 74, 161103 (2006).

Lifetimes of the image-state resonances at metal surfaces.Borisov AG, Chulkov EV, Echenique PM.Physical Review B 73, 073402 (2006).

2006


Surface electronic structures of La(0001) and Lu(0001).Wegner D, Bauer A, Koroteev YM, Bihlmayer G, Chulkov EV, Echenique PM, Kaindl G.Physical Review B 73, 115403 (2006).

Lifetimes and inelastic mean free path of low-energy excited electrons in Fe, Ni, Pt, and Au: Ab initio GW+T calculations.Zhukov VP, Chulkov EV, Echenique PM.Physical Review B 73, 125105 (2006).

Ultrafast adaptive optical near-field control.Brixner T, García de Abajo FJ, Schneider J, Spindler C, Pfeiffer W.Physical Review B 73, 125437 (2006).

Multiple electron-hole scattering effects on quasiparticle properties in homogeneous electron gas.Nechaev IA, Chulkov EV.Physical Review B 73, 165112 (2006).

An exact Coulomb cutoff technique for supercell calculations.Rozzi CA, Varsano D, Marini A, Gross EKU, Rubio A.Physical Review B 73, 205119 (2006).

Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons in Mo and Rh.Mönnich A, Lange J, Bauer M, Aeschlimann M, Nechaev IA, Zhukov VP, Echenique PM, Chulkov EV.Physical Review B 74, 035102 (2006).

Wave-vector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals.Pitarke JM, Constantin L, Perdew JP.Physical Review B 74, 045121 (2006).

Numerical study of bound states for point charges shielded by the response of a homogeneous two-dimensional electron gas.Nagy I, Puska MJ, Zabala N.Physical Review B 74, 115411 (2006).

Observation and resonant x-ray optical interpretation of multi-atom resonant photoemission effects in O 1s emission from NiO.Mannella N, Yang SH, Mun BS, Garcia de Abajo FJ, Kay AW, Sell BC, Watanabe M, Ohldag H, Arenholz E, Young AT, Hussain Z, Van Hove MA, Fadley CS.Physical Review B 74, 165106 (2006).

Vibrations insubmonolayer structures of Na on Cu (111).Borisova SD, Rusina GG, Eremeev SV, Benedek G, Echenique PM, Sklyadneva IY, Chulkov EV.Physical Review B 74, 165412 (2006).

Complexity and Fermi surface deformation in compressed lithium.Rodriguez-Prieto A, Bergara A, Silkin VM, Echenique PM.Physical Review B 74, 172104 (2006).

Superexchange coupling in iron/silicon layered structures.Tugushev VV, Menshov VN, Nechaev IA, Chulkov EV.Physical Review B 74, 184423 (2006).

Spin-resolved two-photon photoemission study of the surface resonance state on Co/Cu (001).Andreyev O, Koroteev YM, Sánchez-Albaneda M, Cinchetti M, Bihlmayer G, Chulkov EV, Lange J, Steeb F, Bauer M, Echenique PM, Blügel S, Aeschlimann M.Physical Review B 74, 195416 (2006).

Publications20

06


Structural determination of the Bi(110) a low-energy diffraction and ab-initio calculations. Sun J, Mikkelsen A, Fuglsang Jensen M, Koroteev YM, Bihlmayer G, Chulkov EV, Adams DL, Hofmann P, Pohl K.Physical Review B 74, 245406 (2006).

Direct evidence for ferroelectric polar distortion in ultrathin lead titanate perovskite films.Despont L, Lichtensteiger C, Koitzsch C, Clerc F, Garnier MG, Garcia de Abajo FJ, Bousquet E, Ghosez Ph, Triscone JM, Aebi P.Physical Review B73, 094110 (2006).

Anomalous dynamic arrest in a mixture of large and small particles.Moreno AJ, Colmenero J.Physical Review E 74, 021409 (2006).

Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to Metallic Hydrogen.Feng J, Grochala W, Jaroñ T, Hoffmann R, Bergara A, Ashcroft NW.Physical Review Letters 96, 017006 (2006).

Excitons in boron nitride nanotubes: dimensionality effects.Wirtz L, Marini A, Rubio A.Physical Review Letters 96, 126104 (2006).

First-principle description of correlation effects in layered materials.Marini A, García-González P, Rubio A.Physical Review Letters 96, 136404 (2006).

Reply to the Comment on “Fermi gap stabilization of an incommensurate two-dimensional superstructure”.Schiller F, Cordón J, Vyalikh D, Rubio A, Ortega JE.Physical Review Letters 96, 29702 (2006).

Asymptotics of the dispersion interaction: analytic benchmarks for van derWaals energy functionals.Dobson JF, White A, Rubio A.Physical Review Letters 96, 73201 (2006).

Anti-Stokes laser cooling in bulk erbium-doped materials.Fernandez J, Garcia-Adeva AJ, Balda R.Physical Review Letters 97, 033001 (2006).

Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110).Alducin M, Díez Muiño R, Busnengo HF, Salin A.Physical Review Letters 97, 056102 (2006).

Extreme ultrafast dynamics of quasiparticles excited in surface electronic bands.Lazic P, Silkin VM, Chulkov EV, Echenique PM, Gumhalter B.Physical Review Letters 97, 086801 (2006).

Real-time Ab initio simulations of excited carrier dynamics in carbon nanotubes.Yamamoto Y, Rubio A, Tománek D.Physical Review Letters 97, 126104 (2006).

Role of spin-orbit coupling and hybridization effects in the electronic structure of ultrathin Bi films.Hirahara T, Nagao T, Matsuda I, Bihlmayer G, Chulkov EV, Koroteev YM, Echenique PM, Saito M, Hasegawa S.Physical Review Letters 97, 146803 (2006).

Comment on “Pressure Dependence of Fragile-to-Strong Transition and a Possible Second Critical Point in Supercooled Confined Water”.Cerveny S, Colmenero J, Alegría A.Physical Review Letters 97, 189802 (2006).

2006


Homogeneous Fermi liquid with “artificial” repulsive inverse square law interparticle potential energy.Nagy I, March NH, Echenique PM.Physics and Chemistry of Liquids 44, 571(2006).

Electronic kinetic energy decrease as two metallic parallel C nanotubes are brought together from infinity.March NH, Rubio A.Physics Letters A 358, 334 (2006).

Ab initio study of the double row model of the Si(553)-Au reconstruction.Riikonen S, Sánchez-Portal D.Surface Science 600, 1201 (2006).

Electron-phonon interaction in a free standing beryllium monolayer.Leonardo A, Sklyadneva IY, Echenique PM, Chulkov EV.Surface Science 600, 3715 (2006).

Electron-phonon interaction and hole (electron) lifetimes on Be(0001).Sklyadneva IY, Chulkov EV, Echenique PM, Eiguren A.Surface Science 600, 3792 (2006).

Decay of electronic excitations in bulk metals and at surfaces.Chulkov EV, Leonardo A, Nechaev IA, Silkin VM.Surface Science 600, 3795 (2006).

X-ray photoelectron diffraction study of Cu(111): Multiple scattering investigation.Despont L, Naumovic D, Clerc F, Koitzsch C, Garnier MG, Garcia de Abajo FJ, Van Hove MA, Aebi P.Surface Science 600, 380 (2006).

Metal-insulator transition in the In/Si(111) surface.Riikonen S, Ayuela A, Sánchez-Portal D.Surface Science 600, 3821 (2006).

Dynamical response function of a compressed lithium monolayer.Rodriguez-Prieto A, Silkin VM, Bergara A, Echenique PM.Surface Science 600, 3856 (2006).

Charge-density oscillations at (111) noble metal surfaces.Silkin VM, Nechaev IA, Chulkov EV, Echenique PM. Surface Science 600, 3875 (2006).

The Rashba-effect at metallic surfaces.Bihlmayer G, Koroteev YM, Echenique PM, Chulkov EV, Blugel S.Surface Science 600, 3888 (2006).

Vibrations on Al surfaces covered by sodium.Rusina GG, Eremeev SV, Borisova SD, Sklyadneva Y, Chulkov EV.Surface Science 600, 3921 (2006).

Methylthiolate adsorption on Au(111): Energetics, vibrational modes and STM imaging.Gonzalez-Lakunza N, Lorente N, Arnau A.Surface Science 600, 4039 (2006).

Surface electronic structure of O(2X1)/Cu(110): Role of the surface state at the zone boundary Y-point in STS.Corriol A, Hager J, Matzdorf R, Arnau A.Surface Science 600, 4310 (2006).

Publications20

06


Structure-conductivity relationships in chemical polypyrroles of low, medium and high conductivity. Carrasco PM, Grande HJ, Cortazar M, Alberdi JM, Areizaga J, Pomposo JA. Synthetic Metals 156, 420 (2006).

Influence of plasmon-assisted charge exchange processes on ion-induced electron emission from metals.Rösler M, Pauly N, Dubus A, Diez Muiño R, Alducin M.Vacuum 80, 554 (2006).

Energy and lifetime of surface plasmon from first-principles calculations.Silkin VM, Chulkov EV.Vacuum 81, 186 (2006).

2007

Self-assembly of silicide quantum dot arrays on stepped silicon surfaces by reactive epitaxy.Fernández L, Löffler M, Cordón J, Ortega JE.Applied Physics Letters 91, 263106 (2007).

Quantum size effects of Pb overlayers at high coverages.Ayuela A, Ogando E, Zabala N.Applied Surface Science 254, 29 (2007).

Dynamics of electrons and holes at surfaces.Chulkov EV, Leonardo A, Sklyadneva IY, Silkin VM.Applied Surface Science 254, 383 (2007).

Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes.Fagan SB, Santos EJG, Souza AG, Mendes J, Fazzio A.Chemical Physics Letters 437, 79 (2007).

Spectroscopic fingerprints of amine and imide functional groups in self-assembled monolayers.Ruiz-Osés M, González-Lakunza N, Silanes I, Gourdon A, Arnau A, Ortega JE.Chemphyschem 8, 1722 (2007).

Dynamics of confined water in different environments.Cerveny S, Colmenero J, Alegria A.European Physical Journal-Special Topics 141, 49 (2007).

On the momentum transfer dependence of the atomic motions in the α-relaxation range. Polymers vs. low molecular weight glass-forming systems.Sacristán J, Alvarez F, Colmenero J.Europhysics Letters 80, 38001 (2007).

Valence electron correlation energy embracing the diamond-lattice materials C through Sn.March NH, Rubio A.International Journal Materials Science Simulations 1, 16 (2007).


Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.Andrade X, Botti S, Marques MAL, Rubio A.Journal of Chemical Physics 126, 184106 (2007).

“Self-concentration” effects on the dynamics of a polychlorinated biphenyl diluted in 1,4-polybutadiene.Cangialosi D, Alegría A, Colmenero J.Journal of Chemical Physics 126, 204904 (2007).

On the structure of the first hydration layer on NaCl(100): Role of hydrogen bonding.Cabrera-Sanfelix P, Arnau A, Darling GR, Sanchez-Portal D.Journal of Chemical Physics 126, 214707 (2007).

Nonequilibrium GW approach to quantum transport in nano-scale contacts.Thygesen KS, Rubio A.Journal of Chemical Physics 126, 91101 (2007).

Adam-Gibbs based model to describe the single component dynamics in miscible polymer blends under hydrostatic pressure.Schwartz GA, Alegria A, Colmenero J.Journal of Chemical Physics 127, 154907 (2007).

Silicate chain formation in the nanostructure of cement-based materials.Ayuela A, Dolado JS, Campillo I, de Miguel YR, Erkizia E, Sánchez-Portal D, Rubio A, Porro A, Echenique PM.Journal of Chemical Physics 127, 164710 (2007).

Ultrafast charge transfer and atomic orbital polarization.Deppe M, Föhlish A, Hennies F, Nagasono M, Beye M, Sanchez-Portal D, Echenique PM, Wurth W.Journal of Chemical Physics 127, 174708 (2007).

On the formation of cementitious C-S-H nanoparticles. Manzano H, Ayuela A, Dolado JS.Journal of Computer-Aided Materials Design, 45 (2007).

Homogeneous line width of rare-earth-doped glasses for levels in a Starki level ladder: A new simple rule.Auzel F, Balda R, Fernández J.Journal of Luminescence 122, 453 (2007).

Temperature dependence of magnetic properties of Cu80Co19Ni1 thin microwires.Garcia C, Zhukov A, Zhukova V, Larin V, Gonzalez J, del Val JJ, Knobel M.Journal of Magnetism and Magnetic Materials 316, E71 (2007 ).

Nanostructure and magnetic properties of Ni-substituted finemet ribbons.Iturriza N, Fernandez L, Ipatov M, Vara G, Pierna AR, del Val JJ, Chizhik A, Gonzalez J.Journal of Magnetism and Magnetic Materials 316, E74 (2007 ).

Dielectric secondary relaxation and phenylene ring dynamics in bisphenol-A polycarbonate.Alegría A, Arrese-Igor S, Mitxelena O, Colmenero J.Journal of Non-Crystalline Solids 353, 4262 (2007).

Dielectric study of the segmental relaxation of low and high molecular weight polystyrenes under hydrostatic pressure.Schwartz GA, Colmenero J, Alegría A.Journal of Non-Crystalline Solids 353, 4298 (2007).

Dielectric properties of water in amorphous mixtures of polymers and other glass forming materials.Cerveny S, Colmenero J, Alegria A.Journal of Non-Crystalline Solids 353, 4523 (2007).

Publications20

07


Laser action and upconversion of Nd3+ in tellurite bulk glass.Iparraguirre I, Azkargorta J, Fernández-Navarro JM, Al-Saleh M, Fernández J, Balda R.Journal of Non-Crystalline Solids 353, 990 (2007).

Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic alignment of f-electron magnetic moment.Ayuela A, March N, Klein D.Journal of Physical Chemistry A 111, 10162 (2007).

Advanced correlation functionals: Application to bulk materials and localized systems.Garcia-Gonzalez P, Fernandez J, Marini A, Rubio A.Journal of Physical Chemistry A 111, 12458 (2007).

Spontaneous emergence of Cl-anions from NaCl(100) at low relative humidity.Cabrera-Sanfelix P, Sanchez Portal D, Verdaguer A, Darling GR, Salmeron M, Arnau A.Journal of Physical Chemistry C 111, 8000 (2007).

Chemisorption of Sulfur and Sulfur-Based Simple Molecules on Au(111).Gonzalez-Lakunza N, Lorente N, Arnau A.Journal of Physical Chemistry C 111, 12383 (2007).

Transport mean-free-path in K5Bi1-xNdx (MoO4)4 laser crystal powders.Illarramendi MA, Aramburu I, Fernández J, Balda R, Al-Saleh M.Journal of Physics-Condensed Matter 19, 036206 (2007).

Plasmon excitation in beryllium: inelastic x-ray scattering experiments and first-principles calculations.Tirao G, Stutz G, Silkin VM, Chulkov EV, Cusatis C.Journal of Physics-Condensed Matter 19, 046297 (2007).

Spectroscopy and frequency upconversion in Nd3+-doped TeO2–TiO2-Nb2O5 glass.Balda R, Fernández J, Arriandiaga MA, Fdez-Navarro JM.Journal of Physics-Condensed Matter 19, 086223 (2007).

Atomic Motions in the αβ-region of Glass-Forming Polymers. Molecular versus Mode Coupling Theory Approach.Colmenero J, Narros A, Alvarez F, Arbe A, Moreno AJ.Journal of Physics-Condensed Matter 19, 205127 (2007).

Anomalous Relaxation in Binary Mixtures: A Dynamic Facilitation Picture.Moreno AJ, Colmenero J.Journal of Physics-Condensed Matter 19, 205144 (2007).

Phonons in ordered c (2 x 2) phases of Na and Li on Al (001).Rusina GG, Eremeev SV, Borisova SD, Sklyadneva IY, Echenique PM, Chulkov EVJournal of Physics-Condensed Matter 19, 266005 (2007).

Global search in photoelectron diffraction structure determination using genetic algorithms.Viana ML, Díez Muiño R, Soares EA, Van Hove MA, de Carvalho VE.Journal of Physics-Condensed Matter 19, 446002 (2007).

Light propagation in optical crystal powders: effects of particle size and volume filling factor.Garcia-Ramiro B, Illarramendi MA, Aramburu I, Fernández J, Balda R, Al-Saleh M.Journal of Physics-Condensed Matter 19, 456213 (2007).

Tests of mode coupling theory in a simple model for two-component miscible polymer blends.Moreno AJ, Colmenero J.Journal of Physics-Condensed Matter 19, 466112 (2007).

2007


Experimental time-resolved photoemission and ab initio GW + T study of lifetimes of excited electrons in ytterbium.Marienfeld A, Cinchetti M, Bauer M, Aeschlimann M, Zhukov VP, Chulkov EV, Echenique PM.Journal of Physics-Condensed Matter 19, 496213 (2007).

Characterization of light scattering in translucent ceramics.Illarramendi MA, Aramburu I, Fernández J, Balda R, Williams SN, Adegoke JA, Noginov MA.Journal of the Optical Society of America B-Optical Physics 24, 43 (2007).

Nesting Induced Peierls-type Instability for Compressed Li-cI16.Rodriguez-Prieto A, Silkin VM, Bergara A.Journal of the Physical Society of Japan 76, 21 (2007).

Single Component Dynamics in Miscible Poly(vinyl methyl ether)/Polystyrene Blends under Hydrostatic Pressure.Schwartz GA, Colmenero J, Alegría A.Macromolecules 40, 3246 (2007).

Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the slow component in the blend poly(vinyl acetate)/poly(ethylene oxide).Tyagi M, Arbe A, Alegría A, Colmenero J, Frick B.Macromolecules 40, 4568 (2007).

Metal-Organic Honeycomb Nanomeshes with Tunable Cavity Size.Schlickum U, Decker R, Klappenberger F, Zoppellaro G, Klyatskaya S, Ruben M, Silanes I, Arnau A, Kern K, Brune H, Jarth JV.Nano Letters 7, 3813 (2007).

Low-energy acoustic plasmons at metal surfaces.Diaconescu B, Pohl K, Vattuone L, Savio L, Hofmann P, Silkin VM, Pitarke JM, Chulkov EV, Echenique PM, Farías D, Rocca M.Nature 448, 57 (2007).

Attosecond spectroscopy in condensed matter.Cavalieri AL, Muller N, Uphues Th, Yakovlev V, Baltuska A, Horvath B, Schmidt B, Blümel L, Holzwarth R, Hendel S, Drescher M, Kleineberg U, Echenique PM, Kienberger R, Krausz F, Heinzmann U.Nature 449, 1029 (2007).

Surface patterning - Self - assembly works for superlattices.Ortega JE, Garcia de Abajo FJ.Nature Nanotechnology 2, 601 (2007).

Spin dependent screening and Auger neutralization of singly-charged noble gas ions in metals.Juaristi JI, Alducin M.Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 24 (2007).

Two dimensional behaviour of friction at a metal surface with a surface state.Alducin M, Silkin VM, Juaristi JI.Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 383 (2007).

Spin-dependent electron excitation and emission in the neutralization of He+ ions at paramagnetic surfaces.Alducin M, Rösler M.Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 423 (2007).

Publications20

07


Dynamic screening and electron dynamics in low-dimensional metal systems.Silkin VM, Quijada M, Vergniory MG, Alducin M, Borisov AG, Díez Muiño R, Juaristi JI, Sánchez-Portal D, Chulkov EV, Echenique PM.Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 258, 72 (2007).

Z1 oscillations in the spin polarization of electrons excited by slow ions in a spin-polarized electron gas.Vincent R, Juaristi JI, Nagy I.Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 258, 79 (2007).

First luminescence study of the new oxyborate Na3La9O3(BO3)8:Nd3+.Balda R, Jubera V, Frayret C, Pechev S, Olazcuaga R, Gravereau P, Chaminade JP, Al-Saleh M, Fernández J.Optical Materials 30, 122 (2007).

Characterization of light propagation in NdxY1-xAl(BO3)4 laser crystal powders.Illarramendi MA, Cascales C, Aramburu I, Balda R, Orera VM, Fernández J.Optical Materials 30, 126 (2007).

Spectroscopy and concentration quenching of the infrared emissions in Tm3+-doped TeO2–TiO2-Nb2O5 glass.Balda R, Fernández J, García Revilla S, Fdez-Navarro JM.Optics Express 15, 6750 (2007).

Mechanical properties of crystalline calcium-silicate-hydrates: comparison with cementitious C-S-H gels.Manzano H, Dolado JS, Guerrero A, Ayuela A.Physica Status Solidi A-Applications and Material Science 204, 1775 (2007).

Low energy quasiparticle dispersion of graphite by angle-resolved photoemission spectroscopy.Grüeneis A, Pichler T, Shiozawa H, Attacalite C, Wirtz L, Molodtsov SL, Follath R, Weber R, Rubio A.Physica Status Solidi B-Basic Solid State Physics 244, 4129 (2007).

Absorption of BN nanotubes under the influence of a perpendicular electric field.Attacalite C, Wirtz L, Marini A, Rubio A.Physica Status Solidi B-Basic Solid State Physics 244, 4288 (2007).

Size effects in angle-resolved photoelectron spectroscopy of free rare-gas clusters.Rolles D, Zhang H, Pešić ZD, Bilodeau RC, Wills A, Kukk E, Rude BS, Ackerman GD, Bozek JD, Díez Muiño R, García de Abajo FJ, Berrah N.Physical Review A 75, 031201 (2007).

Time-dependent density-functional calculation of the stopping power for protons and antiprotons in metals.Quijada M, Borisov AG, Nagy I, Díez Muiño R, Echenique PM.Physical Review A 75, 042902 (2007).

Competition between vortex unbinding and tunneling in an optical lattice.Cazalilla MA, Iucci A, Giamarchi T.Physical Review A 75, 051603(R) (2007).

Electron emission and energy loss in grazing collisions of protons with insulator surfaces.Gravielle MS, Aldazabal I, Arnau A, Ponce VH, Miraglia JE, Aumayr F, Lederer S, Winter H.Physical Review A 76, 012904 (2007).

3d-shell contribution to the energy loss of protons during grazing scattering from Cu(111) surfaces.Gravielle MS, Alducin M, Juaristi JI, Silkin VM.Physical Review A 76, 044901 (2007).

2007


Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement.Akbari A, March NH, Rubio A.Physical Review A 76, 32510 (2007).

Adsorption and electronic excitation of biphenyl on Si(100): a theoretical STM analysis.Dubois M, Delerue C, Rubio A.Physical Review B (Rapid Communications) 75, 41302 (2007).

Determination of compton profiles at solid surfaces from first-principles calculations.Lemell C, Arnau A, Burgdörfer J.Physical Review B 75, 014303 (2007).

Quantum well states in ultrathin Bi films: Angle-resolved photoemission spectroscopy and first-principlescalculations study.Hirahara T, Nagao T, Matsuda I, Bihlmayer G, Chulkov EV, Koroteev YM, Hasegawa S.Physical Review B 75, 035422 (2007).

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids.Pemmaraju CD, Archer T, Sánchez-Portal D, Sanvito S.Physical Review B 75, 045101 (2007).

Role of surface states in Auger neutralization of He+ ions on Ag surfaces.Sarasola A, Silkin VM, Arnau A.Physical Review B 75, 045104 (2007).

Microscopic investigation of laser induced structural changes in single-wall carbon nanotubes.Jeschke HO, Romero AH, García ME, Rubio A. Physical Review B 75, 125112 (2007).

Restored quantum size effects of Pb overlayers at high coverages.Ayuela A, Ogando E, Zabala N.Physical Review B 75, 153403 (2007).

Thermally induced defects and the lifetime of electronic surface states.Fuglsang Jensen M, Kim TK, Bengio S, Sklyadneva IY, Leonardo A, Eremeev SV, Chulkov EV, Hofmann Ph.Physical Review B 75, 153404 (2007).

Quantum Monte Carlo modelling of the spherically averaged structure factor of a many-electron system.Gaudoin R, Pitarke JM.Physical Review B 75, 155105 (2007).

Role of the electric field in surface electron dynamics above the vacuum level.Pascual JI, Corriol C, Ceballos G, Aldazabal I, Rust H-P, Horn K, Pitarke JM, Echenique PM, Arnau A. Physical Review B 75, 165326 (2007).

Surface-plasmon polaritons in a lattice of metal cylinders.Pitarke JM, Inglesfield JE, Giannakis N.Physical Review B 75, 165415 (2007).

Excited states of Na nanoislands on the Cu(111) surface.Hakala T, Puska MJ, Borisov AG, Silkin VM, Zabala N, Chulkov EV.Physical Review B 75, 165419 (2007).

Strong variation of dielectric response and optical properties of lithium under pressure.Silkin VM, Rodriguez-Prieto A, Bergara A, Chulkov EV, Echenique PM.Physical Review B 75, 172102 (2007).

Publications20

07


Enhanced rashba spin-orbit splitting in Bi/Ag(111) and Pb/Ag(111) surface alloys.Bihlmayer G, Blügel S, Chulkov EV.Physical Review B 75, 195414 (2007).

Electron-electron interaction in a two-dimensional electron gas: Bound states at low densities.Nagy I, Puska MJ, Zabala N.Physical Review B 75, 233105 (2007).

Decay and dephasing of image-state electrons induced by Cs adsorbates on Cu(100) at intermediate coverage.Kazansky AK, Silkin VM, Chulkov EV, Borisov AG, Gauyacq JP.Physical Review B 75, 235412 (2007).

Simple dynamic exchange-correlation kernel of a uniform electron gas.Constantin L, Pitarke JM.Physical Review B 75, 245127 (2007).

Ab initio calculation of the phonon-induced contribution to the electron-state linewidth on the Mg(0001) surface versus bulk Mg.Leonardo A, Sklyadneva IY, Silkin VM, Echenique PM, Chulkov EV.Physical Review B 76, 035404 (2007).

Interplay between electronic and the atomic structure in the Si(557)-Au reconstruction from first principles.Riikonen S, Sánchez-Portal D.Physical Review B 76, 035410 (2007).

Ultrafast dynamics and decoherence of quasiparticles excited in surface bands: Preasymptotic decay and dephasing of quasiparticles states.Lazic P, Silkin VM, Chulkov EV, Echenique PM, Gumhalter B.Physical Review B 76, 045420 (2007).

Crystal structure of SiH4 at high pressure.Degtyareva O, Martínez Canales A, Bergara A, Chen X-J, Song Y, Struzhkin VV, Mao H-k, Hemley RJ.Physical Review B 76, 064123 (2007).

Image potential states of supported metallc nanosislands.Borisov AG, Hakala T, Puska MJ, Silkin VM, Zabala N, Chulkov EV, Echenique PM.Physical Review B 76, 121402 (2007).

Direct observation of spin splitting in bismuth surface states.Hirahara T, Miyamoto K, Matsuda I, Kadono T, Kimura A, Nagao T, Bihlmayer G, Chulkov EV, Qiao S, Shimada K, Namatame H, Taniguchi M, Hasegawa S.Physical Review B 76, 153305 (2007).

Two-dimensional localization of fast electrons in p(2x2) - Cs/Cu (111).Chis V, Caravati S, Butti G, Trioni MI, Cabrera-Sanfelix P, Arnau A, Hellsing B.Physical Review B 76, 153404 (2007).

Excited electron dynamics in bulk ytterbium: Time-resolved two-photon photoemission and GW + Tab initio calculations.Zhukov VP, Chulkov EV, Echenique PM, Marienfeld A, Bauer M, Aeschlimann M.Physical Review B 76, 193107 (2007).

Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids.Nazarov VU, Pitarke JM, Takada Y, Vignale G, Chang YC.Physical Review B 76, 205103 (2007).

2007


Water adsorption on O(2X2)/Ru (0001): STM experiments and first-principles calculations.Cabrera-Sanfelix P, Sánchez-Portal D, Mugarza A, Shimizu TM, Salmeron M, Arnau A.Physical Review B 76, 205438 (2007).

First-principles calculation of charge transfer at surfaces: The case of core-excited Ar* (2p-13/2 4s) on

Ru(0001).Sánchez-Portal D, Menzel D, Echenique PM.Physical Review B 76, 235406 (2007).

Including the probe tip in theoretical models of inelastic scanning tunneling spectroscopy: CO onCu(100).Teobaldi G, Peñalba M, Arnau A, Lorente N, Hofer WA.Physical Review B 76, 235407 (2007).

Influence of hydrogen absorption on low-energy electronic collective excitations in palladium.Silkin VM, Chernov IP, Echenique PM, Koroteev YM, Chulkov EV.Physical Review B 76, 245105 (2007).

GW-lifetimes of quasiparticle excitations in paramagnetic transition metals.Nechaev IA, Chulkov EV, Echenique PM.Physical Review B 76, 245125 (2007).

Self-energy and lifetime of Shockley and image states on Cu(100) and Cu(111): Beyond the GW approximation of many-body theory.Vergniory MG, Pitarke JM, Echenique PM.Physical Review B 76, 245416 (2007).

Route to calculate the length scale for the glass transition in polymers.Cangialosi D, Alegría A, Colmenero J.Physical Review E 75, 011514 (2007).

Phenylene ring dynamics in phenoxy and the effect of intramolecular linkages on the dynamics of some engineering thermoplastics below the glass transition temperature.Arrese-Igor S, Arbe A, Alegría A, Colmenero J, Frick B.Physical Review E 75, 051801 (2007).

Broadband dielectric study of oligomer of poly(vinyl acetate): A detailed comparison of dynamics with its polymer analog.Tyagi M, Alegría A, Colmenero J.Physical Review E 75, 061805 (2007).

Positron-annihilation-lifetime response and broadband dielectric relaxation spectroscopy: Diethyl phthalate.Bartos J, Alegría A, Sausa O, Tyagi M, Gómez D, Kristiak J, Colmenero J.Physical Review E 76, 031503 (2007).

Optimal control of quantum rings by terahertz laser pulses.Räsänen E, Castro A, Werschnik J, Rubio A, Gross EKU. Physical Review Letters 98, 157404 (2007).

Polymer Chain Dynamics in a Random Environment: Heterogeneous Mobilities.Niedzwiedz K, Wischnewski A, Monkenbusch M, Richter D, Genix AC, Arbe A, Colmenero J, Strauch M,Straube E.Physical Review Letters 98, 168301 (2007).

Vibrational properties of hexagonal boron nitride: inelastic X-ray scattering and ab initio calculations.Serrano J, Bosak A, Arenal R, Krisch M, Watanabe K, Taniguchi T, Kanda H, Rubio A, Wirtz L.Physical Review Letters 98, 95503 (2007).

Publications20

07


Diffusion and Relaxation Dynamics in Cluster Crystals.Moreno AJ, Likos CN.Physical Review Letters 99, 107801 (2007).

Hellman-Feynman operator sampling in diffusion Monte Carlo calculations.Gaudoin R, Pitarke JM.Physical Review Letters 99, 126406 (2007).

Electronic stopping power in LiF from first principles.Pruneda JM, Sánchez-Portal D, Arnau A, Juaristi JI, Artacho E.Physical Review Letters 99, 235501 (2007).

Sublattice magnetizations in non-zero magnetic field in an antiferromagnetic infinite-range Ising model.Ayuela A, Klein DJ, March NH.Physics Letters A 362, 468 (2007).

Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement.March NH, Akbari A, Rubio A.Physics Letters A 370, 509 (2007).

Ab-initio calculation of quasiparticle excitations lifetime in transition metals using GW approximation.Nechaev IA, Zhukov VP, Chulkov EV.Physics of the Solid State 49, 1811 (2007).

Inclusion of the exchange-correlation effects in ab-initio calculations of plasmon dispersion and width in metals.Nechaev IA, Silkin VM, Chulkov EV.Physics of the Solid State 49, 1820 (2007).

Dynamics of surface-localised electronic excitations studied with the scanning tunnelling microscope.Kröger J, Becker M, Jensen H, von Hofe Th, Néel N, Limot L, Berndt R, Crampin S, Pehlke E, Corriol C, Silkin VM, Sánchez-Portal D, Arnau A, Chulkov EV, Echenique PM.Progress in Surface Science 82, 293 (2007).

Slab calculations and Green function recursive methods combined to study the electronic structure of surfaces: application to Cu(111)-(4x4)-Na.Sánchez-Portal D.Progress in Surface Science 82, 313 (2007).

Band structure effects in the surface plasmon at the Be(0001) surface.Silkin VM, Chulkov EV, Echenique PM.Radiation Effects and Defects in Solid 162, 483 (2007).

Interaction of slow multicharged ions with surfaces.Lemell C, Alducin M, Burgdörfer J, Juaristi JI, Schiessl K, Solleder B, Tökesi K.Radiation Physics and Chemistry 76, 412 (2007).

Theory of surface plasmons and surface-plasmon polaritons.Pitarke JM, Silkin VM, Chulkov EV, Echenique PM.Reports on Progress in Physics 70, 1 (2007).

The simplest double slit: interference and entanglement in double photoionization of H2.Akoury D, Kreidi K, Jahnke T, Weber Th, Staudte A, Schöffler M, Neumann M, Titze J, Schmidt LPH, Czasch A, Jagutzki O, Costa Fraga RA, Grisenti RE, Díez Muiño R, Cherepkov NA, Semenov SK, Ranitovic P, Cocke CL, Osipov T, Adaniya H, Thompson JC, Prior MH, Belkacem A, Landers A, Schmidt- Böcking H, Dörner R.Science 318, 949 (2007).

2007


Segmental dynamics in miscible polymer blends: recent results and open questions.Colmenero J, Arbe A.Soft Matter 3, 1474 (2007).

Spin polarization of electrons emitted in the neutralization of He+ ions in solids.Alducin M, Juaristi JI, Diez Muiño R, Roesler M, Echenique PM.Springer Tracts in Modern Physics 225, 153 (2007).

Diffusion properties of Cu(001) - c(2X2)-Pd surface alloys.Eremeev SV, Rusina GG, Chulkov EV.Surface Science 601, 3640 (2007).

Dissociative adsorption of N2 on W(110): Theoretical study of the dependence on the incidence angle.Alducin M, Díez Muiño R, Busnengo HF, Salin A.Surface Science 601, 3726 (2007).

Electron-phonon interaction in magnesium: From the monolayer to the Mg(0001) surface.Leonardo A, Sklyadneva IY, Echenique PM, Chulkov EV.Surface Science 601, 4018 (2007).

Electron-phonon contribution to hole linewidth of the surface state on A1(001).Sklyadneva IY, Leonardo A, Echenique PM, Chulkov EV.Surface Science 601, 4022 (2007).

Dynamic screening and electron-electron scattering in low-dimensional metallic systems.Silkin VM, Quijada M, Díez Muiño R, Chulkov EV, Echenique PM.Surface Science 601, 4546 (2007).

Electron-phonon coupling in a sodium monolayer on Cu(111).Eremeev SV, Sklyadneva IY, Echenique PM, Borisova SD, Benedek G, Rusina GG, Chulkov EV.Surface Science 601, 4553 (2007).

Publications20

07


Metallic nanoparticle arrays: a common substrate for both surface-enhanced raman scattering and surface-enhanced infrared absorption.Le F, Brandl DW, Urzhumov YA, Wang H, Kundu J, Halas NJ, Aizpurua J, Nordlander P.ACS Nano 2, 707 (2008).

Friedel Oscillations in Carbon Nanotube Quantum Dots and Superlattices.Chico L, Ayuela A, Pelc M, Santos H, Jaskolski W.Acta Physica Polonica A 114, 1085 (2008).

Hydration water dynamics in solutions of hydrophilic polymers, biopolymers and other glass forming materials by dielectric spectroscopy.Cerveny S, Alegría A, Colmenero J.AIP Conf. Proc. Complex Systems: 5th International Workshop on Complex Systems 982, 706 (2008).

Dynamic screening and electron dynamics in non-homogeneous metal systems.Silkin VM, Balassis A, Leonardo A, Chulkov EV, Echenique PM.Applied Physics A-Materials Science & Processing 92, 453 (2008).

Upconversion emission in Er3+-doped lead niobium germanate thin-film glasses produced by pulsed laser deposition.Lahoz F, Haro-Gonzalez P, Rivera-López F, González-Pérez S, Martín IR, Capuj NE, Afonso CN, Gonzalo J, Fernández J, Balda R.Applied Physics A-Materials Science & Processing 93, 621 (2008).

Zr-metal adhesion on graphenic nanostructures.Sanchez-Paisal Y, Sanchez-Portal D, Garmendia N, Muñoz R, Obieta I, Arbiol J, Calvo-Barrio L, Ayuela A.Applied Physics Letters 93, 053101 (2008).

Friedel-like Oscillations in Carbon nanotube quantum Dots.Ayuela A, Jaskólski W, Pelc M, Santos H, Chico L.Applied Physics Letters 93, 133106 (2008).

Cluster-forming systems of ultrasoft repulsive particles: statics and dynamics.Likos CHN, Mladek BM, Moreno AJ, Gottwald D, Kahl G.Computer Physics Communications 179, 71 (2008).

Fermi surface nesting and phonon instabilities in simple cubic calcium.Errea I, Martinez-Canales M, Oganov AR, Bergara A.High Pressure Research 28, 443 (2008).

Time-dependent current-density functional theory for the friction of ions in an interacting electron gas.Nazarov VU, Pitarke JM, Takada Y, Vignale G, Chang YC.International Journal of Modern Physics B 22, 3813 (2008).

Valence electron correlation energy embracing the diamond-lattice materials C through Sn.March NH, Rubio A.International Journal of Nanoelectronics and Materials 1, 17(2008)

Nanocrystallization by current annealing (with and without tensile stress) of Fe73.5-xNixSi13.5B9Nb3Cu1alloy ribbons (x=5, 10, and 20). Iturriza N, Murillo N, del Val JJ, Gonzalez J, Vara G, Pierna AR.Journal of Applied Physics 103, 113904 (2008).

Response to “Comment on ‘Electronic structure of C60 on Au(887)‘ (J. Chem. Phys. 127, 067101 (2007))”.Schiller F, Ruiz-Osés M, Ortega JE, Segovia P, Martínez-Blanco J, Boyle BP, Pérez-Dieste V, Lobo J, Néel N, Berndt R, Kröger J.Journal of Chemical Physics 128, 037101 (2008).

2008


Broadband dielectric investigation on poly(vinyl pyrrolidone) and its water mixtures.Cerveny S, Alegria A, Colmenero J.Journal of Chemical Physics 128, 044901 (2008).

The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces.Bocan GA, Díez Muiño R, Alducin M, Busnengo HF, Salin A.Journal of Chemical Physics 128, 154704 (2008).

Neutron scattering investigation of a diluted blend of poly(ethylene oxide) in polyethersulfone.Genix AC, Arbe A, Arrese-Igor S, Colmenero J, Richter D, Frick B, Deen PP.Journal of Chemical Physics 128, 184901 (2008).

Dielectric relaxation of polychlorinated biphenyl/toluene mixtures: Component dynamics.Cangialosi D, Alegría A, Colmenero J.Journal of Chemical Physics 128, 224508 (2008).

Atomic motions in the αβ-merging region of 1,4-polybutadiene: A molecular dynamics simulationstudy.Narros A, Arbe A, Alvarez F, Colmenero J, Richter D.Journal of Chemical Physics 128, 224905 (2008).

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures.Castro A, Marques MAL, Romero AH, Oliveira MJT, Rubio A.Journal of Chemical Physics 129, 144110 (2008).

Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100).Alducin M, Busnengo HF, Díez Muiño R.Journal of Chemical Physics 129, 224702 (2008).

Short-range order and collective dynamics of poly(vinyl acetate): A combined study by neutron scattering and molecular dynamics simulations.Tyagi M, Arbe A, Alvarez F, Colmenero J, Gonzalez MA.Journal of Chemical Physics 129, 224903 (2008).

Influence of S and P doping in a graphene sheet.Garcia ALE, Baltazar SE, Romero AH, Perez-Robles JF, Rubio A.Journal of Computational and Theoretical Nanoscience 5, 1 (2008).

On the use of Neumann’s principle for the calculation of the polarizability tensor of nanostructures.Oliveira MJT, Castro A, Marques MAL, Rubio A.Journal of Nanoscience and Nanotechnology 8, 1 (2008).

Structural and magnetic behaviour of soft magnetic Finemet-type ribbons. Iturriza N, Fernández L, Chizhik A, Vara G, Pierna AR, del Val JJ. Journal of Nanoscience and Nanotechnology 8, 6, 2912 (2008).

Adsorption of water on O(2x2)/Ru(0001): Thermal stability and inhibition of dissociation.Mugarza A, Shimizu TK, Cabrera-Sanfelix P, Sanchez-Portal D, Arnau A, Salmeron M.Journal of Physical Chemistry C 112, 14052 (2008).

Crystallographic and Electronic Structure of Self-Assembled DIP Monolayers on Au(111) Substrates.G. de Oteyza D, Barrena E, Ruiz-Osés M, Silanes I, Doyle BP, Ortega JE, Arnau A, Dosch H, Wakayama Y.Journal of Physical Chemistry C 112, 7168 (2008).

Lindemann criterion and the anomalous melting curve of sodium.Martinez-Canales M, Bergara A.Journal of Physics and Chemistry of Solids 69, 2151 (2008).

Publications20

08


The TTF finite-energy spectral features in photoemission of TTF–TCNQ: the Hubbard-chain description. Bozi D, Carmelo JMP, Penc K, Sacramento PD.Journal of Physics-Condensed Matter 20, 022205 (2008).

The Siesta method. Developments and applicability.Artacho E, Anglada E, Diéguez O, Gale JD, García A, Junquera J, Martin RM, Ordejón P, Pruneda JM, Sánchez-Portal D, Soler JM.Journal of Physics-Condensed Matter 20, 064208 (2008).

Electron-phonon interaction on an A1(001) surface.Sklyadneva IY, Chulkov EV, Echenique PM. Journal of Physics-Condensed Matter 20, 165203 (2008).

Vibrations of alkali metal overlayers on metal surfaces.Rusina GG, Eremeev SV, Echenique PM, Benedek G, Borisova SD, Chulkov EV.Journal of Physics-Condensed Matter 20, 224007 (2008).

Description of a migrating proton embedded in an electron gas.Vincent R, Lodder A, Nagy I, Echenique PM.Journal of Physics-Condensed Matter 20, 285218 (2008).

Ab initio study of transport properties in defected carbon nanotubes-an O(N) approach.Biel B, Garcia-Vidal FJ, Rubio A, Flores F.Journal of Physics-Condensed Matter 20, 294214 (2008).

Plasmon excitations at diffuse interfaces.Howie A, Rivacoba A, García de Abajo FJ.Journal of Physics-Condensed Matter 20, 304205 (2008).

Theory of inelastic lifetimes of surface-state electrons and holes at metal surfaces.Pitarke JM, Vergniory MG.Journal of Physics-Condensed Matter 20, 304207 (2008).

The role of an electronic surface state in the stopping power of a swift charged particle in front of a metal.Silkin, VM, Alducin M, Juaristi JI, Chulkov EV, Echenique PM.Journal of Physics-Condensed Matter 20, 304209 (2008).

Sir John Pendry FRS - Foreword.Inglesfield J, Echenique PM.Journal of Physics-Condensed Matter 20, 304209 (2008).

Anderson localization regime in carbon nanotubes-size dependent properties.Flores F, Biel B, Rubio A, Garcia-Vidal FJ, Gomez-Navarro C, de Pablo P, Gomez-Herrero J.Journal of Physics-Condensed Matter 20, 304211 (2008).

Quantum well states, resonances and stability of metallic overlayers.Ogando E, Zabala N, Chulkov EV, Puska MJ.Journal of Physics-Condensed Matter 20, 315002 (2008).

Dynamical functions of a 1D correlated quantum liquid.Carmelo JMP, Bozi D, Penc K.Journal of Physics-Condensed Matter 20, 415103 (2008).

Electronic structure of ultrathin bismuth films with A7 and black-phosphorus-like structures.Yaginuma S, Nagaoka K, Nagao T, Bihlmayer G, Koroteev YM, Chulkov EV, Nakayama T.Journal of the Physical Society of Japan 77, 014701 (2008).

2008


Metal-nanoparticle plasmonics.Pelton M, Aizpurua J, Bryant G.Laser & Photonics Reviews 2, 136 (2008).

Self-concentration and interfacial fluctuation effects on the local segmental dynamics of nanostructured diblock copolymer melts.Lund R, Willner L, Alegría A, Colmenero J, Richter D.Macromolecules (Communication to the Editor) 41, 511 (2008).

Dynamical and structural aspects of the cold crystallization of poly(dimethylsiloxane) (PDMS).Lund R, Alegría A, Goitiandia L, Colmenero J, Gonzalez MA, Lindner P. Macromolecules 41, 1364 (2008).

Miscible polymer blends with large dynamical asymmetry: A new class of solid-state electrolytes?Cangialosi D, Alegria A, Colmenero J.Macromolecules 41, 1565 (2008).

Dynamics of Amorphous and Semicrystalline 1,4-trans-Poly(isoprene) by Dielectric Spectroscopy.Cerveny S, Zinck P, Terrier M, Arrese-Igor S, Alegría A, Colmenero J.Macromolecules 41, 8669 (2008).

Close encounters between two nanoshells.Lassiter JB, Aizpurua J, Hernandez LI, Brandl DW, Romero I, Lal S, Hafner JH, Nordlander P, Halas NJ.Nano Letters 8, 1212 (2008).

Terahertz near-field nanoscopy of mobile carriers in single semiconductor nanodevices.Huber AJ, Keilmann F, Wittborn J, Aizpurua J, Hillenbrand R.Nano Letters 8, 3766 (2008).

Mapping the plasmon resonances of metallic nanoantennas.Bryant GW, García de Abajo FJ, Aizpurua J.Nano Letters 8, 631 (2008).

Energy loss spectra of lithium under pressure.Rodriguez-Prieto A, Silkin VM, Bergara A, Echenique PM.New Journal of Physics 10, 053035 (2008).

Origin of the surface-state band-splitting in ultrathin Bi films: from a Rashba effect to a parity effect.Hirahara T, Miyamoto K, Kimura A, Niinuma Y, Bihlmayer G, Chulkov EV, Nagao T, Matsuda I, Qiao S,Shimada K, Namatame H, Taniguchi M, Hasegawa S. New Journal of Physics 10, 083038 (2008).

Interplay between electronic states and structure during Au faceting.Schiller F, Corso M, Cordon J, García de Abajo FJ, Ortega JE.New Journal of Physics 10, 113017 (2008).

Spectroscopic properties of the 1.4 μm emission of Tm3+ ions in TeO2-WO3-PbO glasses.Balda R, Lacha LM, Fernandez J, Arriandiaga MA, Fernandez-Navarro JM, Muñoz-Martin D.Optics Express 16, 11836 (2008).

On the origin of bichromatic laser emission in Nd3+-doped fluoride glasses.Azkargorta J, Iparraguirre I, Balda R, Fernández J.Optics Express 16, 11894 (2008).

Ultrafast random laser emission in a dye-doped silica gel powder.García-Revilla S, Fernández J, Illarramendi MA, García-Ramiro B, Balda R, Cui H, Zayat M, Levy D.Optics Express 16, 12251 (2008).

Publications20

08


Substrate-enhanced infrared near-field spectroscopy.Aizpurua J, Taubner T, García de Abajo FJ, Brehm M, Hillenbrand R.Optics Express 16, 1529 (2008).

Optical spectroscopic study of Eu3+ crystal field sites in Na3La9O3(BO3)8 crystal.Cascales C, Balda R, Jubera V, Chaminade JP, Fernández J.Optics Express 16, 2653 (2008).

Curie temperature of metallic ferromagnets Gd and Ni as a function of number of layers compared and contrasted.Ayuela A, March NH.Phase Transitions 81, 387 (2008).

Coherent quantum switch driven by optimized laser pulses.Rasanen E, Castro A, Werschnik J, Rubio A, Gross EKU. Physica E-Low-Dimensional Systems & Nanostructures 40, 1593 (2008).

First-principle approach to the study of spin relaxation times of excited electrons in metals.Zhukov VP, Chulkov EV, Echenique PM.Physica Status Solidi A-Applications and Materials Science 205, 1296 (2008).

Band structure effects on the Be(0001) acoustic surface plasmon energy dispersion.Silkin VM, Pitarke JM, Chulkov EV, Diaconescu B, Pohl K, Vattuone L, Savio L, Hofmann Ph, Farías D, Rocca M, Echenique PM.Physica Status Solidi A-Applications and Materials Science 205, 1307 (2008).

Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells.Quijada M, Borisov AG, Díez Muiño R.Physica Status Solidi A-Applications and Materials Science 205, 1312 (2008).

Preparation and electronic properties of potassium doped graphite single crystals.Grüneis A, Attaccalite C, Rubio A, Molodtsov SL, Vyalikh DV, Fink J, Follath R, Pichler T.Physica Status Solidi B-Basic Solid State Physics 245, 2072 (2008)

Energy-loss straggling of swift heavy ions in an electron gas.Nagy I, Vincent R, Juaristi JI, Echenique PM.Physical Review A 78, 012902 (2008).

First-principles investigation of structural and electronic properties of ultrathin Bi films.Koroteev YM, Bihlmayer G, Chulkov EV, Bluegel S.Physical Review B 77, 045428 (2008).

Time-dependent approach to electron pumping in open quantum systems.Stefanucci G, Kurth S, Rubio A, Gross EKU.Physical Review B 77, 075339 (2008).

Optimal laser-control of double quantum dots.Räsänen E, Castro A, Werschnik J, Rubio A, Gross EKU.Physical Review B 77, 085324 (2008).

Electronic band structure of carbon nanotube superlattices from first-principles calculations.Ayuela A, Chico L, Jaskolski W. Physical Review B 77, 085435 (2008).

Conserving GW scheme for non-equilibrium quantum transport in molecular contacts.Thygesen KS, Rubio A.Physical Review B 77, 115333 (2008).

2008


Ultrafast electron-phonon decoupling in graphite.Ishioka K, Hase M, Kitajima M, Wirtz L, Rubio A, Petek H.Physical Review B 77, 121402(R) (2008).

Quantum well and resonance-band split off in a K monolayer on Cu(111).Schiller F, Corso M, Urdanpilleta M, Ohta T, Bostwick A, McChesney JL, Rotenberg E, Ortega JE.Physical Review B 77, 153410 (2008).

Systematic investigation of the structure of the Si(553)-Au surface from first principles.Riikonen S, Sánchez-Portal D.Physical Review B 77, 165418 (2008).

Fulde-Ferrell-Larkin-Ovchinnikov pairing in one-dimensional optical lattices.Rizzi M, Polini M, Cazalilla MA, Bakhtiari MR, Tosi MP, Fazio R.Physical Review B 77, 245108 (2008).

Interlayer exchange coupling in digital magnetic alloys.Men’shov VN, Tugushev VV, Echenique PM, Caprara S, Chulkov EV.Physical Review B 78, 024438 (2008).

Cluster-surface and cluster-cluster interactions: ab initio calculations and modelling of Van der Waalsforces.Botti S, Castro A, Andrade X, Rubio A, Marques MAL.Physical Review B 78, 035333 (2008).

Nonlocal effects in the plasmons of nanowires and nanocavities excited by fast electron beams.Aizpurua J, Rivacoba A.Physical Review B 78, 035404 (2008).

Manipulating quantum-well states by surface alloying: Pb on ultrathin Ag films.Hirahara T, Komorida T, Sato A, Bihlmayer G, Chulkov EV, He K, Matsuda I, Hasegawa S.Physical Review B 78, 035408 (2008).

Half-metallic finite zigzag single-walled carbon nanotubes from first principles.Mañanes A, Duque F, Ayuela A, López MJ, Alonso JA.Physical Review B 78, 035432 (2008).

Vibrations of small cobalt clusters on low-index surfaces of copper: Tight-binding simulations.Borisova SD, Eremeev SV, Rusina GG, Stepanyuk VS, Bruno P, Chulkov EV.Physical Review B 78, 075428 (2008).

Theoretical study of quasiparticle inelastic lifetimes as applied to aluminum.Nechaev IA, Sklyadneva IY, Silkin VM, Echenique PM, Chulkov EV.Physical Review B 78, 085113 (2008).

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs.Horowitz CM, Proetto CR, Pitarke JM.Physical Review B 78, 085126 (2008).

Electronic potential of a chemisorption interface.Zhao J, Pontius N, Winkelmann A, Sametoglu V, Kubo A, Borisov AG, Sánchez-Portal D, Silkin VM,Chulkov EV, Echenique PM, Petek H.Physical Review B 78, 085419 (2008).

Direct resolution of unoccupied states in solids via two-photon photoemission.Schattke W, Krasovskii EE, Díez Muiño R, Echenique PM.Physical Review B 78, 155314 (2008).

Publications20

08


Energy loss of charged particles moving parallel to a magnesium surface: Ab initio calculations.Vergniory MG, Silkin VM, Gurtubay IG, Pitarke JM.Physical Review B 78, 155428 (2008).

Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001).Cabrera-Sanfelix P, Arnau A, Mugarza A, Shimizu TK, Salmeron M, Sánchez-Portal D.Physical Review B 78, 155438 (2008).

Ab initio study of superconducting hexagonal Be2Li under pressure.Errea I, Martinez-Canales M, Bergara A.Physical Review B 78, 172501 (2008).

Comment on “Vibrational and configurational parts of the specific heat at glass formation”.Cangialosi D, Alegría A, Colmenero J.Physical Review B 78, 176301 (2008).

Switching on magnetism in Ni-doped graphene: Density functional calculations.Santos EJG, Ayuela A, Fagan SB, Mendes J, Azevedo DL, Souza AG, Sanchez-Portal, D.Physical Review B 78, 195420 (2008).

Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene.Grüneis A, Attaccalite C, Wirtz L, Shiozawa H, Saito R, Pichler T, Rubio A.Physical Review B 78, 205425 (2008).

First-principles calculations of dielectric and optical properties of MgB2.Balassis A, Chulkov EV, Echenique PM, Silkin VM.Physical Review B 78, 224502 (2008).

Dynamic Jahn-Teller effect in electronic transport through single C60 molecules.Frederiksen T, Franke KJ, Arnau A, Schulze G, Pascual JI, Lorente N.Physical Review B 78, 233401 (2008).

Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects.Marinopoulos AG, Reining L, Rubio A.Physical Review B 78, 235428 (2008).

Lifetime of an adsorbate excitation modified by a tunable two-dimensional substrate.Wiesenmmayer M, Bauer M, Mathias S, Wessendorf M, Chulkov EV, Silkin VM, Borisov AG, Gauyacq JP, Echenique PM, Aeschlimann M.Physical Review B 78, 245410 (2008).

Universal features of water dynamics in solutions of hydrophilic polymers, biopolymers, and small glass-forming materials.Cerveny S, Alegria A, Colmenero J.Physical Review E 77, 031803 (2008).

Effect of stretching on the sub-Tg phenylene-ring dynamics of polycarbonate by neutron scattering.Arrese-Igor S, Mitxelena O, Arbe A, Alegria A, Colmenero J, Frick B.Physical Review E 78, 021801 (2008).

High-Level correlated approach to the jellium surface energy, without uniform-electron-gas input.Constantin LA, Pitarke JM, Dobson JF, Garcia-Lekue A, Perdew JP.Physical Review Letters 100, 036401 (2008).

Electron-electron correlation in graphite: a combined angle-resolved photoemission and first-principles study.Grüneis A, Attaccalite C, Pichler T, Zabolotnyy V, Shiozawa H, Molodtsov SL, Inosov D, Koitzsch A, Knupfer M,Schiessling J, Follath R, Weber R, Rudolf P, Wirtz L, Rubio A.Physical Review Letters 100, 037601 (2008).

2008


Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces.Juaristi JI, Alducin M, Díez Muiño R, Busnengo HF, Salin A.Physical Review Letters 100, 116102 (2008).

Entangledlike Chain Dynamics in Nonentangled Polymer Blends with large dynamic asymmetry.Moreno AJ, Colmenero J.Physical Review Letters 100, 126001(2008).

Formation of dispersive hybrid bands at an organic-metal interface.Gonzalez-Lakunza N, Fernández-Torrente I, Franke KJ, Lorente N, Arnau A, Pascual JI.Physical Review Letters 100, 156805 (2008).

Comment on “Huge excitonic effects in layered hexagonal boron nitride”.Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A.Physical Review Letters 100, 189701 (2008).

Crystal effects in the neutralization of He+ ions in the low energy ion scattering regime.Primetzhofer D, Markin SN, Juaristi JI, Taglauer E, Bauer P.Physical Review Letters 100, 213201 (2008).

Collapse of the electron gas to two dimensions in density functional theory.Constantin LA, Perdew JP, Pitarke JM.Physical Review Letters 101, 016406 (2008).

Superconducting high pressure phase of germane.Gao G, Oganov AR, Bergara A, Martinez-Canales M, Cui T, Iitaka T, Ma YM, Zou GT.Physical Review Letters 101, 107002 (2008).

Optical Saturation Driven by Exciton Confinement in Molecular Chains: A Time-Dependent Density-Functional Theory Approach.Varsano D, Marini A, Rubio A.Physical Review Letters 101, 133002 (2008).

Resonant plasmonic and vibrational coupling in a tailored nanoantenna for infrared detection.Neubrech F, Pucci A, Cornelius TW, Karim S, Garcia-Etxarri A, Aizpurua J.Physical Review Letters 101, 157403 (2008).

Large surface charge density oscillations induced by subsurface phonon resonances.Chis V, Hellsing B, Benedek G, Bernasconi M, Chulkov EV, Toennies JP.Physical Review Letters 101, 206102 (2008).

Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorptions sites.García-Lastra JM, Thygesen KS, Strange M, Rubio A.Physical Review Letters 101, 236806 (2008).

Dynamic arrest in polymer melts: competition between packing and intramolecular barriers.Bernabei M, Moreno AJ, Colmenero J.Physical Review Letters 101, 255701 (2008).

π Resonance of chemisorbed alkali atoms on noble metals.Borisov AG, Sametoglu V, Winkelmann A, Kubo A, Pontius N, Zhao J, Silkin VM, Gauyacq JP, Chulkov EV, Echenique PM, Petek H.Physical Review Letters 101, 266801 (2008).

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.Alonso JL, Andrade X, Echenique P, Falceto F, Prada-Gracia D, Rubio A.Physical Review Letters 101, 96403 (2008).

Publications20

08


Neutron and x-ray diffraction from liquid Rb.March NH, Nagy I, Echenique PM.Physics and Chemistry of Liquids 46, 481 (2008).

Spontaneous magnetization related to internal energy in an assembly with long-range interaction: Predicted universal features fingerprints in experimental data from Fe and Ni.Ayuela A, March NH.Physics Letters A 372, 5617 (2008).

Vibrational properties of the Pt(111)-p(2X2)-K surface superstructure.Rusina GG, Eremeev SV, Borisova SD, Chulkov EV.Physics of the Solid State 50, 1570 (2008).

Electron-phonon interaction in the quantum well state of the 1 ML Na/Cu(111) system.Eremeev SV, Rusina GG, Borisova SD, Chulkov EV.Physics of the Solid State 50, 323 (2008).

Anomalous relaxation of self-assembled alkyl nanodomains in high-order poly(n-alkyl methacrylates).Arbe A, Genix AC, Colmenero J, Richter D, Fouquet P. Soft Matter 4, 1792 (2008).

Tuning reactive epitaxy of silicides with surfaces steps: Silicide quantum doy arrays on Si(111).Fernandez L, Loffler M, Cordon J, Ortega E.Superlattices and Microstructures 44, 378 (2008). 2009

Irreversible thermochromic behavior in gold and silver nanorod/polymeric ionic liquid nanocomposite films.Tollan CM, Marcilla R, Pomposo JA, Rodriguez J, Aizpurua J, Molina J, Mecerreyes D.ACS Applied Materials Interfaces 1, 348 (2009).

Exploring the Tilt-Angle Dependence of Electron Tunneling across Molecular Junctions of Self-Assembled Alkanethiols.Frederiksen T, Munuera C, Ocal C, Brandbyge M, Paulsson M, Sanchez-Portal D, Arnau A.ACS Nano 3, 2073 (2009).

Molecular Dynamics and Phase Transition in One-Dimensional Crystal of C60 Encapsulated Inside Single Wall Carbon Nanotubes.Abou-Hamad E, Kim Y, Wagberg T, Boesch D, Aloni S, Zettl A, Rubio A, Luzzi DE, Goze-Bac C.ACS Nano 3, 3878 (2009).

Elastic properties of the main species present in Portland cement pastes.Manzano H, Dolado JS, Ayuela A.Acta Materialia 57, 1666 (2009).

Balancing intermolecular and molecule–substrate interactions in supramolecular assemblies.Garcia de Oteyza D, Silanes I, Ruiz-Osés M, Barrena E, Doyle BP, Arnau A, Dosch H, Wakayama Y, Ortega JE.Advanced Functional Materials 19, 259 (2009).


Customized Electronic Coupling in Self-Assembled Donor-Acceptor Nanostructures.García de Oteyza D, Garcia-Lastra JM, Corso M, Doyle BP, Floreano L, Morgante A, Wakayama Y, Rubio A, Ortega JE.Advanced Functional Materials 19, 3567 (2009).

Optical spin control in nanocrystalline magnetic nanoswitches.Echeverría-Arrondo C, Pérez-Conde J, Ayuela A.Applied Physics Letters 95, 043111 (2009).

Quantum behavior of water protons in protein hydration shell.Pagnotta SE, Bruni F, Senesi R, Pietropaolo A.Biophysical Journal 96, 1939 (2009).

Absorption Spectra of 4-Nitrophenolate Ions Measured in Vacuo and in Solution.Kirketerp MBS, Petersen MA, Wanko M, Leal LAE, Zettergren H, Raymo FM, Rubio A, Nielsen MB, Nielsen SB.ChemPhysChem 10, 1207 (2009).

Hydrogen-Bonding Fingerprints in Electronic States of Two-Dimensional Supramolecular Assemblies.Gonzalez-Lakunza N, Canas-Ventura ME, Ruffieux P, Rieger R, Mullen K, Fasel R, Arnau A. ChemPhysChem 10, 2943 (2009).

Non-Covalent Interactions in Supramolecular Assemblies Investigated with electron spectroscopies.Ruiz-Osés M, Garcia de Oteyza D, Fernandez-Torrente I, Gonzalez-Lakunza N, Schmidt-Weber PM, Kampen T, Horn K, Gourdon A, Arnau A, Ortega JE.ChemPhysChem 10, 896 (2009).

The challenge of predicting optical properties of biomolecules: What can we learn from time-dependentdensity-functional theory?Castro A, Marques MAL, Varsano D, Sottile F, Rubio A.Comptes Rendus Physique 10, 469 (2009).

ABINIT: First-principles approach to material and nanosystem properties.Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Cote M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, Hamann DR, Hermet P, Jollet F, Jomard G, Leroux S, Mancini M, Mazevet S, Oliveira MJT, Onida G, Pouillon Y, Rangel T, Rignanese GM, Sangalli D, Shaltaf R, Torrent M, Verstraete MJ, Zerah G, Zwanziger JW.Computer Physics Communications 180, 2582 (2009).

Quasielastic neutron scattering in soft matter.Sakai VG, Arbe A.Current opinion in Colloid & Interface Science 14, 381 (2009).

Half-metallic behavior of a ferromagnetic metal monolayer in a semiconducting matrix.Caprara S, Tugushev VV, Echenique PM, Chulkov EV. EPL 85, 27006 (2009).

Origin and manipulation of the Rashba splitting in surface alloys.Bentmann H, Forster F, Bihlmayer G, Chulkov EV, Moreschini L, Grioni M, Reinert F.EPL 87, 37003 (2009).

Femtosecond laser pulse shaping for enhanced ionization.Castro A, Rasanen E, Rubio A, Gross EKU.EPL 87, 53001 (2009).

Publications20

09


Study of lasing threshold and efficiency in laser crystal powders.García-Ramiro B, Aramburu I, Illarramendi MA, Fernández J, Balda R.European Physical Journal D 52, 195 (2009).

Single photon double ionization of H2 by circularly polarized photons at a photon energy of 160 eV.Kreidi K, Akoury D, Jahnke T, Weber T, Staudte A, Schoffler M, Neumann N, Titze J, Schmidt LPH, Czasch A, Jagutzki O, Fraga RAC, Grisenti RE, Muiño RD, Cherepkov NA, Semenov SK, Ranitovic P, Cocke CL, Osipov T, Adaniya H, Thompson JC, Prior MH, Belkacem A, Landers A, Schmidt-Bocking H, Dorner R.European Physical Journal-Special Topics 169, 109 (2009).

Probing free xenon clusters from within.Berrah N, Rolles D, Pesic ZD, Hoener M, Zhang H, Aguilar A, Bilodeau RC, Red E, Bozek JD, Kukk E, Muiño Diez R, Garcia de Abajo FJ.European Physical Journal-Special topics 169, 59 (2009).

Effects of functionalized carbon nanotubes in peroxide crosslinking of diene elastomers.Barroso-Bujans F, Verdejo R, Perez-Cabero M, Agouram S, Rodriguez-Ramos I, Guerrero-Ruiz A, Lopez-Manchado MA.European Polymer Journal 45, 1017 (2009).

Coercive field and energy barriers in partially disordered FePt nanoparticles.Aranda GR, Chubykalo-Fesenko O, Yanes R, Gonzalez J, del Val JJ, Chantrell RW, Takahashi YK, Hono K.Journal of Applied Physics 105, 07B514 (2009).

Determination of the nanoscale dielectric constant by means of a double pass method using electrostatic force microscopy.Riedel C, Arinero R, Tordjeman P, Ramonda M, Leveque G, Schwartz GA, Garcia de Oteyza D, Alegria A, Colmenero J.Journal of Applied Physics 106, 024315 (2009).

Influence of a dielectric layer on photon emission induced by a scanning tunneling microscope.Tao X, Dong ZC, Yang JL, Luo Y, Hou JG, Aizpurua J.Journal of Chemical Physics 130, 084706 (2009).

Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments.Brodeck M, Alvarez F, Arbe A, Juranyi F, Unruh T, Holderer O, Colmenero J, Richter D.Journal of Chemical Physics 130, 094908 (2009).

On the temperature dependence of the nonexponentiality in glass-forming liquids.Cangialosi D, Alegria A, Colmenero J.Journal of Chemical Physics 130, 124902 (2009).

Dielectric relaxations in ribose and deoxyribose supercooled water solutions.Pagnotta SE , Cerveny S, Alegria A, Colmenero J.Journal of Chemical Physics 131 085102 (2009).

High pressure dynamics of polymer/plasticizer mixtures.Schwartz GA, Paluch M, Alegria A, Colmenero J.Journal of Chemical Physics 131, 044906 (2009).

2009


The free-volume structure of a polymer melt, poly(vinyl methylether) from molecular dynamics simulations and cavity analysis.Racko D, Capponi S, Alvarez F, Colmenero J, Bartos J.Journal of Chemical Physics 131, 064903 (2009).

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation.Palummo M, Hogan C, Sottile F, Bagala P, Rubio A. Journal of Chemical Physics 131, 084102 (2009).

Neutron scattering study of the dynamics of a polymer melt under nanoscopic confinement.Krutyeva M, Martin J, Arbe A, Colmenero J, Mijangos C, Schneider GJ, Unruh T, Su YX, Richter D.Journal of Chemical Physics 131, 174901 (2009).

The Role of Intramolecular Barriers on the Glass Transition of Polymers: Computer Simulations versus Mode Coupling Theory.Bernabei M, Moreno AJ, Colmenero J.Journal of Chemical Physics 131, 204502 (2009).

Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory.Capponi S, Arbe A, Alvarez F, Colmenero J, Frick B, Embs JP.Journal of Chemical Physics 131, 204901 (2009).

Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory.Oliveira MJT, Nogueira F, Marques MAL, Rubio A.Journal of Chemical Physics 131, 214302 (2009).

Exact Kohn-Sham potential of strongly correlated finite systems.Helbig N, Tokatly IV, Rubio, A.Journal of Chemical Physics 131, 224105 (2009).

Dependence of Response Functions and Orbital Functionals on Occupation Numbers.Kurth S, Proetto CR, Capelle K.Journal of Chemical Theory and Computation 5, 693 (2009).

Modified ehrenfest formalism for efficient large-scale ab initio molecular dynamics.Andrade X, Castro A, Zueco D, Alonso JL, Echenique P, Falceto F, Rubio A.Journal of Chemical Theory and Computation 5, 728 (2009).

The many-body exchange-correlation hole at metal surfaces.Constantin LA, Pitarke JM.Journal of Chemical Theory and Computation 5, 895 (2009).

Near infrared to visible upconversion of Er3+ in CaZrO3/CaSZ eutectic crystals with ordered lamellar microstructure.Balda R, Garcia-Revilla S, Fernandez J, Merino RI, Pena JI, Orera VM. Journal of Luminescence 129, 1422 (2009).

Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface.Ruocco A, Chiodo L, Sforzini M, Palummo M, Monachesi P, Stefani G.Journal of Physical Chemistry A 113, 15193 (2009).

Publications20

09


Solvation of KSCN in Water.Botti A, Pagnotta SE, Bruni F, Ricci MA.Journal of Physical Chemistry B 113, 10014 (2009).

Aluminum incorporation to Dreierketten silicate chains.Manzano H, Dolado JS, Ayuela A.Journal of Physical Chemistry B 113, 2832 (2009).

Photoexcitation of a light-harvesting supramolecular triad: A time-dependent DFT study.Spallanzani N, Rozzi CA, Varsano D, Baruah T, Pederson MR, Manghi F, Rubio A.Journal of Physical Chemistry B 113, 5345 (2009).

Fingerprints of bonding motifs in DNA duplexes of adenine and thymine revealed from circular dichroism: synchrotron radiation experiments and TDDFT calculations.Nielsen LM, Holm AIS, Varsano D, Kadhane U, Hoffmann SV, Di Felice R, Rubio A, Nielsen SB.Journal of Physical Chemistry B 113, 9614 (2009).

Hydrogenation of C60 in Peapods: Physical Chemistry in Nano Vessels.Abou-Hamad E, Kim Y, Talyzin AV, Goze-Bac C, Luzzi DE, Rubio A, Wagberg T. Journal of Physical Chemistry C 113, 8583 (2009).

A Dynamic landscape from femtoseconds to minutes for excess electrons at ice-metal interfaces.Bovensiepen U, Gahl C, Stahler J, Bockstedte A, Meyer M, Balleto F, Scandolo S, Zhu XY, Rubio A, Wolf A.Journal of Physical Chemistry C 113, 979 (2009).

Lorentz shear modulus of fractional quantum Hall states.Tokatly IV, Vignale G.Journal of Physics-Condensed Matter 121, 275603 (2009).

Studies of Fe-Cu microwires with nanogranular structure. Zhukov A, Garcia C, del Val JJ, Gonzalez J, Knobel M, Serantes D, Baldomir D, Zhukova V.Journal of Physics-Condensed Matter 21, 035301 (2009).

Dissipative effects in the dynamics of N2 on tungsten surfaces.Goikoetxea I, Juaristi JI, Alducin M, Díez Muiño R.Journal of Physics-Condensed Matter 21, 264007 (2009).

Electronic states in faceted Au(111) studied with curved crystal surfaces. Corso M, Schiller F, Fernandez L, Cordon J, Ortega JE.Journal of Physics-Condensed Matter 21, 353001 (2009).

Electromagnetic field enhancement in TERS configurations.Yang ZL, Aizpurua J, Xu HX.Journal of Raman Spectroscopy 40, 1343 (2009).

Structural, Mechanical, and Reactivity Properties of Tricalcium Aluminate Using First-Principles Calculations.Manzano H, Dolado JS, Ayuela A.Journal of the American Ceramic Society 92, 897 (2009).

Study of the induced potential produced by ultrashort pulses on metal surfaces.Faraggi M, Aldazabal I, Gravielle MS, Arnau A, Silkin VM.Journal of the Optical Society of America B-Optical Physics 26, 2331 (2009).

2009


Grafting of Poly(acrylic acid) onto an Aluminum Surface.Barroso-Bujans F, Serna R, Sow E, Fierro JLG, Veith M.Langmuir 25, 9094 (2009).

Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Structure Factor of Poly(ethylene-alt-propylene).Perez-Aparicio R, Arbe A, Alvarez F, Colmenero J, Willner L.Macromolecules 42, 8271 (2009).

Rouse-Model-Based Description of the Dielectric Relaxation of Nonentangled Linear 1,4-cis-Polyisoprene. Riedel C, Alegria A, Tordjeman P, Colmenero J.Macromolecules 42, 8492 (2009).

Soft Confinement in Spherical Mesophases of Block Copolymer Melts.Moreno AJ, Colmenero J.Macromolecules 42, 8543 (2009).

Polymer Dynamics of Well-Defined, Chain-End-Functionalized Polystyrenes by Dielectric Spectroscopy.Lund R, Plaza-Garcia S, Alegria A, Colmenero J, Janoski J, Chowdhury SR, Quirk RP. Macromolecules 42, 8875 (2009).

Dichotomous Array of Chiral Quantum Corrals by a Self-Assembled Nanoporous Kagome Network.Klappenberger F, Kuhne D, Krenner W, Silanes I, Arnau A, García de Abajo FJ, Klyatskaya S, Ruben M, Barth JV.Nano Letters 9, 3509 (2009).

Acousto-plasmonic Hot Spots in Metallic Nano-Objects.Large N, Saviot L, Margueritat J, Gonzalo J, Afonso CN, Arbouet A, Langot P, Mlayah A, Aizpurua J. Nano Letters 9, 3732 (2009).

Light Sources Coloured heat. Hillenbrand R, Aizpurua J.Nature Photonics 3, 609 (2009).

Controlling the near-field oscillations of loaded plasmonic nanoantennas.Schnell M, Garcia-Etxarri A, Huber AJ, Crozier K, Aizpurua J, Hillenbrand R.Nature Photonics 3, 287 (2009).

A model for pairing in two-dimensional electron gases.Nagy I, Zabala N, Echenique PM.New Journal of Physics 11, 063012 (2009).

Ultracold gases of ytterbium: ferromagnetism and Mott states in an SU(6) Fermi system.Cazalilla MA, Ho AF, Ueda M.New Journal of Physics 11, 103033 (2009).

Electron-phonon coupling in the surface electronic states on Pd(111).Sklyadneva IY, Heid R, Bohnen KP, Chulkov EV.New Journal of Physics 11, 103038 (2009).

Electron-phonon coupling at surfaces and interfaces.Hofmann P, Sklyadneva IY, Rienks EDL, Chulkov EV.New Journal of Physics 11, 125005 (2009).

Publications20

09


Heating electrons with ion irradiation: A first-principles approach.Pruneda JM, Sanchez-Portal D, Arnau A, Juaristi JI, Artacho E, Artacho E.Nuclear Instruments and Methods in Physics Reserach Section B-Beam Interactions with Materials and Atoms 267, 590 (2009).

Laser cooling of Er3+ doped low-phonon materials: Current status and outlook.Garcia-Adeva AJ, Balda R, Fernández J.Optical Materials 31, 1075 (2009).

One- and two-photon laser spectroscopy of silica gel-doped fluorescent nanoparticles.Garcia-Revilla S, Balda R, Fernández J.Optical Materials 31, 1086 (2009).

Fluorescence line narrowing spectroscopy of Eu3+ in TeO2-TiO2-Nb2O5 glass.Cascales C, Balda R, Fernández J, Arriandiaga MA, Fdez-Navarro JM.Optical Materials 31, 1092 (2009).

Spectroscopic properties and frequency upconversion of Er3+-doped 0.8CaSiO3-0.2Ca3(PO4)2

eutectic glass.Balda R, Merino RI, Pena JI, Orera VM, Arriandiaga MA, Fernández J. Optical Materials 31, 1105 (2009).

Laser spectroscopy of Nd3+ ions in glasses with the 0.8CaSiO3-0.2Ca3(PO4)2 eutectic composition.Balda R, Merino RI, Peña JI, Orera VM, Fernández J.Optical Materials 31, 1319 (2009).

Upconversion luminescence of transparent Er3+-doped chalcohalide glass–ceramics.Balda R, García-Revilla S, Fernández J, Seznec V, Nazabal V, Zhang XH, Adam JL, Allix M, Matzen G. Optical Materials 31, 760 (2009).

Selected Papers of the Third International Workshop on Photonic and Electronic Materials San Sebastian, Spain, 4-6 July 2007 Preface. Fernandez J, Balda R.Optical Materials 31, V (2009).

ABINIT: First low threshold random lasing in dye-doped silica nano powders.Garcia-Revilla S, Zayat M, Balda R, Al-Saleh M, Levy D, Fernandez J.Optics Express 17, 13202 (2009).

A self-tunable Titanium Sapphire laser by rotating a set of parallel plates of active material.Iparraguirre I, Azkargorta J, Fernández J, Balda R, del Río Gaztelurrutia T, Illarramendi MA, Aramburu I.Optics Express 17, 3771 (2009).

Broadband laser tunability of Nd3+ ions in 0.8CaSiO3-0.2Ca3(PO4)2 eutectic glass.Balda R, Fernández J, Iparraguirre I, Azkargorta J, García-Revilla S, Peña JI, Merino RI, Orera VM.Optics Express 17, 4382 (2009).

Study of broadband near-infrared emission in Tm3+-Er3+ codoped TeO2-WO3-PbO glasses.Balda R, Fernández J, Fernández-Navarro JM.Optics Express 17, 8781 (2009).

2009


Fermi velocity renormalization in doped graphene.Attaccalite C, Rubio A. Physica Status Solidi B-Basic Solid State Physics, 2523 (2009).

Time-dependent density-functional theory.Rubio A, Marques M.Physical Chemistry Chemical Physics 11, 4436 (2009).

Towards a gauge invariant method for molecular chiroptical properties in TDDFT. Varsano D, Espinosa-Leal LA, Andrade X, Marques MAL, Di Felice R, Rubio A. Physical Chemistry Chemical Physics 11, 4481 (2009).

Optical and magnetic properties of boron fullerenes.Botti S, Castro A, Lathiotakis NN, Andrade X, Marques MAL.Physical Chemistry Chemical Physics 11, 4523 (2009).

Bound states in time-dependent quantum transport: oscillations and memory effects in current and density.Khosravi E, Stefanucci G, Kurth S, Gross EKU.Physical Chemistry Chemical Physics 11, 4535 (2009).

Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain.Tokatly IV.Physical Chemistry Chemical Physics 11, 4621 (2009).

Quantum simulation of the Hubbard model: The attractive route.Ho AF, Cazalilla MA, Giamarchi T.Physical Review A 79, 033620 (2009).

Density-matrix theory for the ground state of spin-compensated harmonically confined two-electron model atoms with general interparticle repulsion.Akbari A, March NH, Rubio A.Physical Review A 80, 032509 (2009).

Lattice modulation spectroscopy of strongly interacting bosons in disordered and quasiperiodic optical lattices.Orso G, Iucci A, Cazalilla MA, Giamarchi T.Physical Review A 80, 033625 (2009).

Quantum quench dynamics of the Luttinger model.Iucci A, Cazalilla MA.Physical Review A 80, 063619 (2009).

Charge-state-dependent collisional energy-loss straggling of swift ions in a degenerate electron gas.Nagy I, Aldazabal I.Physical Review A 80, 064901 (2009).

Upconversion cooling of Er-doped low-phonon fluorescent solids. Garcia-Adeva AJ, Balda R, Fernandez J. Physical Review B 79, 033110 (2009).

Publications20

09


Off-gap interface reflectivity of electron waves in Frabry-Pérot resonators.Schiller F, Leonardo A, Chulkov EV, Echenique PM, Ortega JE.Physical Review B 79, 033410 (2009).

Effect of carrier confinement on exchange coupling in dilute magnetic semiconductors with self-organized nanocolumns.Caprara S, Men’shov VN, Tugushev VV, Echenique PM, Chulkov EV.Physical Review B 79, 035202 (2009).

Comparing the image potentials for intercalated graphene with a two-dimensional electron gaswith and without a gated grating.Gumbs G, Huang D, Echenique PM.Physical Review B 79, 035410 (2009).

Resonating-valence-bond ground state of lithium nanoclusters.Nissenbaum D, Spanu L, Attaccalite C, Barbiellini B, Bansil A.Physical Review B 79, 035416 (2009).

Exchange-correlation hole of a generalized gradient approximation for solids and surfaces.Constantin LA, Perdew JP, Pitarke JM.Physical Review B 79, 075126 (2009).

Quasiparticles for quantum dots array in graphene and the associated Magnetoplasmons.Berman OL, Gumbs G, Echenique PM.Physical Review B 79, 075418 (2009).

Influence of the tip in near-field imaging of nanoparticle plasmonic modes: Weak and strong coupling regimes.García-Etxarri A, Romero I, García de Abajo FJ, Hillenbrand R, Aizpurua J.Physical Review B 79, 125439 (2009).

First-principles calculations of the magnetic properties of (Cd,Mn)Te nanocrystals.Echeverría-Arrondo C, Pérez-Conde J, Ayuela A.Physical Review B 79, 155319 (2009).

Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach.Gavnholt J, Rubio A , Olsen T , Thygesen KS , Schiotz J.Physical Review B 79, 195405 (2009).

Potassium-intercalated single-wall carbon nanotube bundles: Archetypes for semiconductor/metal hybrid systems.Kramberger C, Rauf H, Knupfer M, Shiozawa H, Batchelor D, Rubio A, Kataura H, Pichler T.Physical Review B 79, 195442 (2009).

Electronic structure and electron-phonon coupling of doped graphene layers in KC8.Gruneis A, Attaccalite C, Rubio A, Vyalikh DV, Molodtsov SL, Fink J, Follath R, Eberhardt W, Buchner B, Pichler T.Physical Review B 79, 205106 (2009).

2009


Self-consistently renormalized quasiparticles under the electron-phonon interaction.Eiguren A, Ambrosch-Draxl C, Echenique PM.Physical Review B 79, 245103 (2009).

Spin ordering in semiconductor heterostructures with ferromagnetic delta layers.Men’shov VN, Tugushev VV, Caprara S, Echenique PM, Chulkov EV.Physical Review B 80, 035315 (2009).

Interface states in carbon nanotube junctions: Rolling up graphene.Santos H, Ayuela A, Jaskolski W, Pelc M, Chico L.Physical Review B 80, 035436 (2009).

Ab initio calculations of zirconium adsorption and diffusion on graphene.Sanchez-Paisal Y, Sanchez-Portal D, Ayuela A.Physical Review B 80, 045428 (2009).

Unusually weak electron-phonon coupling in the Shockley surface state on Pd(111).Sklyadneva Yu, Heid R, Silkin VM, Melzer A, Bohnen KP, Echenique PM, Fauster Th, Chulkov EV.Physical Review B 80, 045429 (2009).

Ab initio calculation of low-energy collective charge-density excitations in MgB2.Silkin VM, Balassis A, Echenique PM, Chulkov EV.Physical Review B 80, 054521 (2009).

Angle-resolved photoemission study of the graphite intercalation compound KC8: A key to graphene.Gruneis A, Attaccalite C, Rubio A, Vyalikh DV, Molodtsov SL, Fink J, Follath R, Eberhardt W, Buchner B, Pichler T.Physical Review B 80, 075431 (2009).

Decay mechanisms of excited electrons in quantum-well states of ultrathin Pb islands grown onSi(111): Scanning tunneling spectroscopy and theory.Hong IP, Brun C, Patthey F, Sklyadneva IY, Zubizarreta X, Heid R, Silkin VM, Echenique PM,Bohnen KP, Chulkov EV, Schneider WD.Physical Review B 80, 081409 (2009).

Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions.Gruneis A, Serrano J, Bosak A, Lazzeri M, Molodtsov SL, Wirtz L, Attaccalite C, Krisch M, Rubio A, Mauri F, Pichler T.Physical Review B 80, 085423 (2009).

Pair formation temperature in jelliumlike two-dimensional electron gases.Nagy I, Zabala N, Echenique PM.Physical Review B 80, 092504 (2009).

Hole dynamics in a two-dimensional spin-orbit coupled electron system: Theoretical and experimental study of the Au(111) surface state.Nechaev IA, Jensen MF, Rienks EDL, Silkin VM, Echenique PM, Chulkov EV, Hofmann P. Physical Review B 80, 113402 (2009).

Lifetimes of quantum well states and resonances in Pb overlayers on Cu(111).Zugarramurdi A, Zabala N, Silkin VM, Borisov AG, Chulkov EV.Physical Review B 80, 115425 (2009).

Publications20

09


Image potential states in graphene.Silkin VM, Zhao J, Guinea F, Chulkov EV, Echenique PM, Petek H.Physical Review B 80, 121408 (2009).

Overhauser’s spin-density wave in exact-exchange spin-density functional theory.Kurth S, Eich FG.Physical Review B 80, 125120 (2009).

Nonlocal transport through multiterminal diffusive superconducting nanostructures.Bergeret FS, Yeyati AL.Physical Review B 80, 174508 (2009).

Electronic structure and lifetime broadening of a quantum-well state on p(2x2) K/Cu(111).Achilli S, Butti G, Trioni MI, Chulkov EV.Physical Review B 80, 195419 (2009).

Position-dependent exact-exchange energy for slabs and semi-infinite jellium.Horowitz CM, Constantin LA, Proetto CR, Pitarke JM.Physical Review B 80, 235101 (2009).

Low-energy collective electronic excitations in Pd metal.Silkin VM, Chernov IP, Koroteev YM, Chulkov EV.Physical Review B 80, 245114 (2009).

Spectral properties of Cs and Ba on Cu(111) at very low coverage: Two-photon photoemission spectroscopy and electronic structure theory.Achilli S, Trioni MI, Chulkov EV, Echenique PM, Sametoglu V, Pontius N, Winkelmann A, Kubo A, Zhao J, Petek H.Physical Review B 80, 245419 (2009).

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces.García-Lastra JM, Rostgaard C, Rubio A, Thygesen KS.Physical Review B 80, 245427 (2009).

Dynamical heterogeneity in binary mixtures of low-molecular-weight glass formers.Cangialosi D, Alegria A, Colmenero J.Physical Review E 80, 041505 (2009).

Characterization of the “simple-liquid” state in a polymeric system: Coherent and incoherent scattering functions.Arbe A, Colmenero J.Physical Review E 80, 041805 (2009).

Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes.Thygesen KS, Rubio A.Physical Review Letters 102, 046802 (2009).

Novel Structures and Superconductivity of Silane under Pressure.Martinez-Canales M, Oganov AR, Ma Y, Yan Y, Lyakhov AO, Bergara A.Physical Review Letters 102, 087005 (2009).

2009


Comment on “Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces”.Juaristi JI, Alducin M, Díez Muiño R, BusnengoHF, Salin A.Physical Review Letters 102, 109602 (2009).

Conservation of the lateral electron momentum at a metal-semiconductor interface studied by ballistic electron emission microscopy.Bobisch CA, Bannani A, Koroteev YM, Bihlmayer G, Chulkov EV, Möller R.Physical Review Letters 102, 136807 (2009).

One-electron model for the electronic response of metal surfaces to subfemtosecond photoexcitation.Kazansky AK, Echenique PM.Physical Review Letters 102, 177401 (2009).

Structural observation and kinetic pathway in the formation of polymeric micelles.Lund R, Willner L, Monkenbusch M, Panine P, Narayanan T, Colmenero J, Richter D.Physical Review Letters 102, 188301 (2009).

Reduction of the superconducting gap of ultrathin Pb islands grown on Si(111).Brun C, Hong IP, Pattthey F, Sklyadneva IY, Heid R, Echenique PM, Bohnen KP, Chulkov EV, Schneider WD.Physical Review Letters 102, 207002 (2009).

Quantum oscillations in coupled two-dimensional electron systems.Mathias S, Eremmev SV, Chulkov EV, Aeschlimann M, Bauer M.Physical Review Letters 103, 026802 (2009).

Large Surface Charge Density Oscillations Induced by Subsurface Phonon Resonances (vol 101, 206102, 2008).Chis V, Hellsing B, Benedek G, Bernasconi M, Chulkov EV, Toennies JP.Physical Review Letters 103, 069902 (2009).

Linear Continuum Mechanics for Quantum Many-Body Systems.Tao JM, Gao XL, Vignale G, Tokatly IV.Physical Review Letters 103, 086401 (2009).

The femtosecond dynamics of electrons in metals.Zhukov VP, Chulkov EV.Physics - Uspekhi 52, 105 (2009).

Vibrational properties of small cobalt clusters on the Cu(111) surface.Borisova SD, Rusina GG, Eremeev SV, Chulkov EV.Physics of the Solid State 51, 1271 (2009).

Width of the quasiparticle spectral function in a two-dimensional electron gas with spin-orbit interaction.Nechaev IA, Chulkov EV.Physics of the Solid State 51, 1772 (2009).

Ab initio GW calculations of the time and length of spin relaxation of excited electrons in metals with inclusion of the spin-orbit coupling.Zhukov VP, Chulkov EV.Physics of the Solid State 51, 2211 (2009).

Publications20

09


Properties of quasiparticle excitations in FeCo ferromagnetic alloy.Nechaev IA, Chulkov EV.Physics of the Solid State 51, 754 (2009).

Effect of point defects on the temperature dependence of the Linewidth of a surface electronic state on the Au(111) surface.Eremeev SV, Chulkov EV.Physics of the Solid State 51, 854 (2009).

Cluster crystals in confinement.Van Teeffelen S, Moreno AJ, Likos CN.Soft Matter 5, 1024 (2009).

Inelastic X-ray scattering and first-principles study of electron excitations in MgB2.Stutz G, Silkin VM, Tirao G, Balassis A, Chulkov EV, Echenique PM, Granado E, Garcia-Flores AF, Pagliuso PG.Solid State Communicatios 149, 1706 (2009).

2009


Workshops and Conferences 2005-09

The workshops and conferences listed here were organized by members of the CFM in collaboration with DIPC.

Polymer-Based Complex Systems WorkshopJanuary 24-25, 2005J. Colmenero (CFM-UPV/EHU and DIPC)

Dynamics of Polymer Blends WorkshopJune 2-4, 2005J. Colmenero (CFM-UPV/EHU and DIPC)D. Richter (Forschungszentrum Jülich, Germany)

Summer School on Metamaterials for Microwave and Optical TechnologiesJuly 18-20, 2005P.M. Echenique (CFM-UPV/EHU and DIPC)J. García de Abajo (CFM-CSIC)R. Gonzalo (Universidad Pública de Navarra)

Albert Einstein Annus Mirabilis 2005September 5-8, 2005J. Colmenero (CFM-UPV/EHU and DIPC)P.M. Echenique (CFM-UPV/EHU and DIPC)A. Galindo (Universidad Complutense de Madrid)

Workshop in honor of Antoine SalinRecent Advances on the Dynamics of Atomic and Molecular Particles Interacting withGas and Solid TargetsOctober 24-26, 2005A. Arnau (CFM-UPV/EHU) H.F. Busnengo (Universidad de Rosario)C. Crespos (Université de Bordeaux)R. Díez Muiño (CFM-CSIC)P.M. Echenique (CFM-UPV/EHU and DIPC)


Spanish Molecular Electronics Symposium

March 24, 2006

J. Aizpurua (DIPC)

A. Correia (PHANTOMS Foundation)

D. Mecerreyes, (CIDETEC)

D. Sánchez-Portal (CFM-CSIC)

Prespectives in Nanoscience and Nanotechnology

September 4-6, 2006

J. Aizpurua (DIPC)

J.M. Pitarke (CFM-UPV/EHU)

D. Sánchez-Portal (CFM-CSIC)

Confinement: Universal Aspects in Soft Matter

December 12-13, 2006

J. Colmenero (CFM-UPV/EHU and DIPC)

Symposium on Surface Science 07 (3S07)

March 11-17, 2007 Les Arcs (France)

A. Arnau (CFM-UPV/EHU)

P.M. Echenique (CFM-UPV/EHU and DIPC)

P. Müller (CRMCN-CNRS)

A. Saúl (CRMCN-CNRS)

Ab-initio Approaches to Electron-phonon Coupling and Superconductivity

May 28-30, 2007

O.K. Andersen (Max-Planck-Institute for Solid State Research)

E.V. Chulkov (CFM-UPV/EHU)

A. Leonardo (UPV/EHU and DIPC)

I.I. Mazin (Center for Computational Materials Science)

W.E. Picket (University of California)

Summer School on Ab-initioMany-body Theory

July 22-29, 2007

A. Rubio (CFM-UPV/EHU)

C. Filippi (Universiteit Leiden, The Netherlands)

A. Georges (Ecole Polytechnique, Palaiseau, France)

A. Lichtenstein (Universität Hamburg, Germany)

W.M. Temmerman (Daresbury Laboratory, UK)


Elementary Reactive Processes at SurfacesAugust 30-September 1, 2007M. Alducin (DIPC)H. F. Busnengo(Universidad de Rosario)R. Díez Muiño (CFM-CSIC)

Efficient Density Functional Calculations: Hands-on Tutorial on the SIESTA CodeNovember 20-23, 2007A. Arnau (CFM-UPV/EHU)D. Sánchez Portal (CFM-CSIC)

SoftComp Area 4 MeetingUniversal Aspects in Soft Matter: Slow DynamicsDecember 12-13, 2007J. Colmenero (CFM-UPV/EHU and DIPC)

First Symposium of the NanoICT Coordinated ActionFebruary 26-26, 2008A. Correia (Fundación Phantoms)D. Sánchez-Portal (CFM-CSIC)

International Symposium on Electron Dynamics and Electron Mediated Phenomena at Surfaces: Femto-chemistry and Atto-physics, Ultrafast2008May 7-8, 2008P.M. Echenique (CFM-UPV/EHU and DIPC)D. Sánchez-Portal (CFM-CSIC)

Quantum Coherence and Controllability at the MesoscaleMay 12-23, 2008B. Altshuler (Columbia Univerrsity)M.A. Cazalilla (CFM-CSIC)V. Fal’ko (Lancaster University)F. Guinea (ICMM-CSIC)

Workshop on Bio-Inspired Photonic StructuresJuly 9-15, 2009J. Aizpurua (CFM-CSIC)P.M. Echenique (CFM-UPV/EHU and DIPC)A. Lucas (University of Namur)J.P. Vigneron (University of Namur)


Summer School on Simulation Approaches to Problems in Molecular and Cellular BiologyAugust 31-September 5, 2009P. Carloni (SISSA and INFM Democritos)M. Parrinello (ETH Lugano)U. Rothlisberger (EPFL)A. Rubio (CFM-UPV/EHU)D. Sanchez-Portal (CFM-CSIC)

Workshop on Inorganic Nanotubes Experiment and TheorySeptember 2-4, 2009A. Ayuela (CFM-CSIC)P.M. Echenique (CFM-UPV/EHU and DIPC)J. Sanchez-Dolado (NANOC – LABEIN Technological Center)G. Seifert (TU Dresden Physikalische Chemie)

Atom by Atom: Perspectives in nanoscience and nanotechnology - NANO 2009September 28-30, 2009P.M. Echenique (CFM-UPV/EHU and DIPC)J.M. Pitarke (CFM-UPV/EHU and CIC nanoGUNE)

5th Laser Ceramics Symposium: International Symposium on Transparent Ceramics for Photonic ApplicationsDecember 9-11, 2009J. Fernandez (CFM-UPV/EHU)

Workshops and Conferences

2005-09


Master’s in Nanoscienceand PhD Program

Nanoscience and nanotechnology are highly cross-disciplinary areas. New technologies

are currently arising based on basic and applied research on nanoscale systems. Hence,

advanced research centers, as well as technology-based centers and companies, are

requiring scientists with proper skills and experience in nanoscience and nanotechnology.

Aware of the crucial role that the education and training of young scientists plays in the scientificand technological development of society, the Materials Physics Center CFM (CSIC-UPV/EHU)and the Materials Physics Department of the University of the Basque Country (UPV/EHU), in col-laboration with Donostia International Physics Center (DIPC) and CIC nanoGUNE, have launchedan international postgraduate program in Nanoscience. The Master’s students complete an indi-vidualized one-year program with 60 ECTS credits to be granted a Master’s degree in Nanoscience(MSc). In addition, the possibility of further research activity in some of the CFM research groups,which can eventually lead to a European PhD degree (Doctor Europeus), is offered as an integralpart of the Program. The Master’s studies are thus framed within the ‘Physics of Nanostructuresand Advanced Materials’ PhD Program, awarded with a quality distinction (Mención de Calidad)by the Spanish Ministry of Education.

The objective of the Master’s Program is to provide the student with basic concepts and workingtools in the field of Nanoscience. These tools include the use and interpretation of the results ofexperimental techniques specific of Nanotechnology research laboratories, topics related to nano-materials and their applications, and a general knowledge on current research activity in the field.In addition, during the Master’s thesis work, the student will develop, based on a personal choice,either the skills required in the applied research activities carried on in Technological Centers orthose necessary in the basic/oriented research carried on in academic research groups.

Higher Education

124 CFM HIGHER EDUCATION

Theses 2005-09

Lectures are delivered in the Master’s Room (Aula Máster) of the CFM building. Most of the CFMpermanent researchers contribute to this Program as lecturers. In the case of CSIC staff, this isparticularly remarkable as there is no direct compensation for them in this activity. Other trainingactivities (laboratory work, hands-on courses, etc.) also take place in the CFM facilities.

The Master’s Program started activity in October 2007 and three classes have already graduated.In these three years, the Program has hosted students from four different continents, with roughly50% of them being non-Spanish citizens. In the years to come, the general objective of the CFMis to consolidate our Master’s Program and make it a program of reference in Europe.

Synthèse de nanotubes de nitrure de bore: études de la structure et des propriétés (vibrationnelles et électroniques) Raul Arenal de la Concha Université Paris-Sud, Orsay, FranceDirectors: A. Rubio (CFM-UPV/EHU) and A. Loiseau (lLEM, France)February, 2005

Erantzun dinamikoa eta kitzikapen elektronikoakAne Sarasola Iñiguez UPV/EHUDirectors: P.M. Echenique (CFM-UPV/EHU) and A. Arnau (CFM-UPV/EHU)October, 2005

First principles response functions in low dimensional systemsD. Daniele Varsano UPV/EHUDirector: A. Rubio (CFM-UPV/EHU)July, 2006

HIGHER EDUCATION CFM 125

Higher Education

126 CFM HIGHER EDUCATION

Análisis de los movimientos moleculares involucrados en la relajación dieléctrica de policarbonatos

Olatz Mitxelena Gonzalez UPV/EHU

Director: A. Alegria (CFM-UPV/EHU)

September, 2006

Cornish-Fischer Distributions: Theory and Financial Applications

Unai Ansejo Barra UPV/EHU

Director: A. Bergara (CFM-UPV/EHU)

February, 2007

Relación entre las Propiedades de Transporte de Gases y Movimientos Moleculares en

Polímeros Membrana

Iban Quintana Fernández UPV/EHU

Directors: A. Arbe (CFM-CSIC) and J. Colmenero (CFM-UPV/EHU)

May, 2007

First principles study of nanostructured surface reconstructions induced by the

deposition of metals on vicinal Si(111) surfaces

Sampsa Juhana Riikonen UPV/EHU

Director: D. Sánchez-Portal (CFM-CSIC)

October, 2007

Electronic Properties of Simple Metals Under High Pressure: A Theoretical Analysis

Alvaro Rodríguez Prieto (doctorado europeo) UPV/EHU

Directors: A. Bergara (CFM-UPV/EHU) and V.M. Silkin (DIPC)

October, 2007

Many-body and band-structure effects on the interaction of electrons and ions with solids

Maia García Vergniory UPV/EHU

Director: J.M. Pitarke (CFM-UPV/EHU) and P.M. Echenique (CFM-UPV/EHU)

November, 2007

Estudio de los movimientos moleculares en Polibutadienos con distinta microestructura mediante

simulaciones de dinámica molecular y técnicas de dispersión de neutrones

Arturo Narros González UPV/EHU

Director: J. Colmenero (CFM-UPV/EHU) and F. Álvarez (CFM-UPV/EHU)

December, 2007

Electron-Phonon interaction in metals and elastic effects in quantum well resonators

Aritz Leonardo Lizeranzu UPV/EHU

Director: E. Chulkov (CFM-UPV/EHU)

December, 2008

Relativistic effects in the optical response of low-dimensional structures:

new developments and applications within a time-dependent density functional

theory framework

Micael Oliveira UPV/EHU

Director: A. Rubio (CFM-UPV/EHU)

January, 2009

Study of the geometric and electronic structure of SAMs on the Au(111) surface

Nora Gonzalez Lakunza UPV/EHU

Directors: A. Arnau (CFM-UPV/EHU) and N. Lorente (CIN2- CSIC)

January, 2009

Atomistic Simulation of Cement Materials

Hegoi Manzano UPV/EHU

Director: A. Ayuela (CFM-CSIC)

October, 2009

Electronic excitations, energy loss and electron emission in the interaction of charged

particles with metallic materials and Plasmon modes localized at surface singularities

Remi Vincent UPV/EHU

Director: J.I. Juaristi (CFM-UPV/EHU)

December, 2009

Co-adsorption and self-assembly of complementary polyarenes on crystal metal surfaces

Miguel Ruiz Osés UPV/EHU

Director: J.E. Ortega (CFM-UPV/EHU)

December, 2009

2005-09

Theses

HIGHER EDUCATION CFM 127

Creative direction and design Lauren Hammond http://laurenhammond.weebly.com

Cover image Stephen PoteralaPhotography Javier Larrea www.jlarrea.com

Printing Reproducciones Igara www.igara.com

The image on the cover was created by Stephen Poterala at the MaterialsScience and Engineering Department of The Pennsylvania State University.

“These intergrown plates were formed during an attempt to synthesize disc-shaped platelets of lead titanate. The platelets can be used to create texturedceramics for transducers in sonar and medical equipment. Although this par-ticular attempt failed, the resulting bookcase-like structures are made of apreviously unknown lead bismuth titanate compound.”

Paseo Manuel de Lardizabal, 5E-20018 Donostia-San Sebastián

TEL (+34) 943.01.8786

http://cfm.ehu.es/

2010

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