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1 OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY Oak Ridge National Laboratory Center for Nanophase Materials Sciences (CNMS) The Center for Nanophase Materials Sciences International Conference on Nanotechnology for the Forest Products Industry - 2006 TAPPI 27 April 2006 Mike Simonson Nanoscale Imaging, Characterization and Manipulation Center for Nanophase Materials Sciences
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Page 1: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

1

OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

Oak Ridge National

Laboratory

Center for Nanophase Materials Sciences (CNMS)

The Center for Nanophase Materials Sciences

International Conference on Nanotechnology for the Forest Products Industry - 2006 TAPPI

27 April 2006

Mike SimonsonNanoscale Imaging, Characterization and Manipulation

Center for Nanophase Materials Sciences

Page 2: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

2

Expanding and Updating the Opportunities Available at Nanoscience User Facilities

Page 3: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Richard Feynman’s vision:“There’s plenty of room at the bottom”

• Why can’t we manipulate materials atom by atom?

• Why can’t we control the synthesis of individual molecules?

• Why can’t we write all of human knowledge on the head of a pin?

• Why can’t we build machines to accomplish these things?

• Lecture in December 1959− Suggested a high school competition to

write the smallest…

• Nobel Laureate, Physics 1965

Page 4: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

4

What is nanoscience• A revolution in the way we look at

the physical world• Fills a gap between single

atoms/molecules and larger microstructures

• Addresses materials behavior at dimensions of 1-100 nm– Properties depend on size– New and unexpected

phenomena– Requires atom-by-atom

assembly

Interactions of proteinmolecules

Natural methane storage in clathrate molecules

Page 5: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Small is different• Quantum mechanics• Thermal motion• Electric charge• Behavior dominated

by surface atoms 4

3

2

1

0 0 20 40 60 80Plastic depth (nm)

Har

dnes

s (G

Pa)

100 120 140 160

5

620 nm alternating Ag/Cr film

Cr

Rule of mixtures value

Ag

Hardness of Silver/Chromium multilayers

0.780.49103 atoms

0.450.25104 atoms

0.230.12105 atoms

0.120.06106 atoms

Within 1 atom of the surface

On the surface

Fraction of surface atomsCluster

size

Nanoclusters are surface systems

Nanoscale structure controls bulk properties

Page 6: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

DNA~2-1/2 nm diameter

Things Natural Things Manmade

MicroElectroMechanical Devices10 -100 μm wide

Red blood cellsPollen grain

Fly ash~ 10-20 μm

Atoms of siliconspacing ~tenths of nm

Head of a pin1-2 mm

Quantum corral of 48 iron atoms on copper surfacepositioned one at a time with an STM tip

Corral diameter 14 nm

Human hair~ 10-50 μm wide

Red blood cellswith white cell

~ 2-5 μm

Ant~ 5 mm

The Scale of Things -- Nanometers and More

The

Mic

row

orld

0.1 nm

1 nanometer (nm)

0.01 μm10 nm

0.1 μm100 nm

1 micrometer (μm)

0.01 mm10 μm

0.1 mm100 μm

1 millimeter (mm)

1 cm10 mm

10-2 m

10-3 m

10-4 m

10-5 m

10-6 m

10-7 m

10-8 m

10-9 m

10-10 m

Visib

lesp

ectru

m

The

Nan

owor

ld

1,000 nanometers =

1,000,000 nanometers =

Dust mite200 μm

ATP synthase

~10 nm diameterNanotube electrode

Carbon nanotube~2 nm diameter

Nanotube transistor

O O

O

OO

O OO O OO OO

O

S

O

S

O

S

O

S

O

S

O

S

O

S

O

S

PO

O

21st Century Challenge

Combine nanoscale building blocks to make functional devices, e.g., a photosynthetic reaction center with integral semiconductor storage

Page 7: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

20th Century• Reducing problems

to their ultimate simplicity• Atomic-scale

characterization• Elementary excitations• Miniaturization

21st Century• Embracing complexity• Atomic-scale control• Interactions in complex

systems• Self-assembly

How to use atoms, molecules, and nanoscale materials as building blocks for larger assemblies with new functionalities

The nanoscience revolution

The challenge

Page 8: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

• New tools for atomic-scale characterization• New capabilities for single atom/molecule manipulation• Computational access to large systems of atoms

and long time scales• Convergence of scientific-disciplines at the nanoscale

Why now?

DOE’s nanoscience centers

Neutron and synchrotron sources

Ultrascalecomputing

Page 9: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Economic impact of nanotechnology

Market Size Predictions (within a decade)*

$340B/yr Materials$300B/yr Electronics$180B/yr Pharmaceuticals$100B/yr Chemical manufacture$ 70B/yr Aerospace$ 20B/yr Tools$ 30B/yr Improved healthcare$ 45B/yr Sustainability

$1 Trillion per year by 2015*Estimates by industry groups, source: NSF

Page 10: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Nanotechnology in the world

3122

800

862

810

650

2003

3701

920

961

920

900

2004

2174

520

604

650

400

2002

1580825432Total

38011070Others

465270116USA

465245120Japan

270200126Europe

200120001997

Estimated government-sponsored nanoscience R&D in $ millions/year

> $1BFY 06$982MFY 05

13Others35NASA53NIST

89NIH211DOE276DOD305NSF

U.S. budget by agency

Page 11: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Sep 1998 The Interagency Working Group on Nanoscience, Engineering, and Technology (IWGNSET)formed by the NSTC. The IWG meets monthly. Participating agencies: NSF, DOE, DOD,NIH, NASA, DOC/NIST and later also CIA, DOJ, DOS, DOT, DOTreas, EPA, NRC, USDA

Aug 1999 The IWG releases National Nanotechnology Initiative (NNI) report after extensive input from the scientific community

Aug-Nov 1999 BES reportsComplex Systems: Science for the 21st Century

http://www.sc.doe.gov/production/bes/complexsystems.htmNanoscale Science, Engineering and Technology Research Directions

http://www.sc.doe.gov/production/bes/nanoscale.htmlSep-Oct 1999 The six principal agencies brief OMB and a PCAST panel charged to the review the proposed NNI

Feb 2000 The NNI is initiated as part of the FY 2001 budget request

Fall 2001- Spring 2002 National Academy of Sciences reviews the NNI activities

Spring 2003 NNI: From Vision to Commercialization2004: Ongoing workshops to elucidate nanoscale science and technology opportunitiesJune 2005: NNI Workshop on X-rays and Neutrons: Essential Tools for Nanoscience Research

There is a longstanding multiagency National Nanoscience and Technology Initiative

ComplexSystems

Sciencefor the

21st Century

Page 12: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

DOE’s Flagship for the NNI Initiative is the Nanoscale Science Research Centers

− Operated as user facilities - available to all researchers; access determined by external peer review of proposals

No cost for research published in the open literature− New user agreement for nanoscience under development for collaborative research

Proprietary access (internal peer review); full cost recovery required by DOE− Co-located with existing user facilities (synchrotron radiation

light sources, neutron scattering facilities, other specialized facilities) to promote development of these probes for nanoscience and to provide extraordinary characterization and analysis capabilities

− Conceived with broad input from university and industry user communities

− Research facilities for synthesis, processing, and fabrication of nanoscale materials

− Provide specialized equipment and support staff not readily available to the research community

Page 13: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Advanced Light Source

Stanford Synchrotron

Radiation Lab

National Synchrotron Light Source

Advanced Photon Source

National Center for Electron

Microscopy

Shared Research Equipment Program

Center for Microanalysis of

Materials

Electron Microscopy Center for Materials

Research

High-Flux Isotope Reactor

Intense Pulsed Neutron Source

Combustion Research Facility

• 4 Synchrotron Radiation Light Sources • Linac Coherent Light Source (CD0 approved)• 4 High-Flux Neutron Sources (SNS under construction)• 4 Electron Beam Microcharacterization Centers• Special Purpose Centers• 5 Nanoscale Science Research Centers

Center for Nanophase

Materials SciencesSpallation Neutron

Source

Linac Coherent Light Source

Center for Integrated

Nanotechnologies

MolecularFoundry

Under construction

Center for Functional

Nanomaterials

Center for Nanoscale Materials

Los Alamos Neutron Science

Center

DOE-BES is building 5 Nanoscale Science Research Centers

Page 14: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Center for Nanophase Materials Sciences: A National User Facility co-located with the Spallation Neutron Source

CNMS 4-story lab and office complex

CNMS Clean room forNanofabrication

SNS Central Lab and Office Building

Page 15: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Center for Nanophase Materials Sciences: Background

• CNMS is one of five national user facilities being built by the Department of Energy– Began with a proposal competition in 2001– Supported by DOE’s Office of Science, Office of Basic Energy

Sciences• The initial stage was the CNMS line item project to build

a new facility: $65M – Substantial input from the technical community: workshops!– Included both the building and initial capital equipment

• There was an interim “jump start” user program funded by DOE-BES in 2004 and 2005

• First operations funding for the new facility is in FY06: $18.1M for both operations and capital equipment– Goal for FY06: 100 users– Longer term goal: 250 users per year

Page 16: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

16

CNMS Conventional Facility Construction: Completed - 80,000 sq ft

March& April

2005

Page 17: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

17

CNMS – Interaction Spaces

Page 18: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Macromolecular Complex SystemsSynthetic (polymeric) and bio-inspired materials

Functional NanomaterialsNano- tubes, wires, dots, composites; artificial oxide film structures

Nanoscale Magnetism and TransportReduced and variable dimensionality; quantum transport

Catalysis and Nano-Building BlocksHighly selective catalysts; nanoscale synthesis & organization

Nanomaterials Theory Institute: Theory, Modeling, SimulationGrand challenges of “computational nanoscience”

Nanofabrication Research LaboratoryControlled synthesis & directed assembly; functional integration of “soft” and “hard” materials

Nanoscale Imaging, Characterization, and ManipulationUnique instruments to characterize and manipulatenanostructures; simultaneous imaging and environmental control

CNMS Scientific Themes

AFM images of Fe nanodots and nanowires

on flat and stepped NaCl surfaces(edge length 750 nanometers)

35 nm

35 nm

Ordered nanoporous

silica synthesizedusing an organictemplate

Page 19: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

CNMS Integrates Nanoscale Science with 3 Synergistic

Research Needs

• Neutron Science– Opportunity for world leadership using

unique capabilities of neutron scattering

• Synthesis Science – Science-driven synthesis: synthesis as

enabler; evolution of synthesis via theory, modeling, and simulation

• Theory / Modeling / Simulation– Stimulate U.S. leadership in using theory,

modeling and simulation to design new nanomaterials

– Investigate new pathways for materials synthesis

NeutronScience

TheoryModeling

SimulationSynthesis

Page 20: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

20

Synthetic and Bio-Inspired Macromolecular MaterialsNanostructured macromolecular materials will enable

– Miniature, efficient sensors with molecular recognition capabilities – Targeted drug and gene delivery– Biomaterials with improved function, including improved tissue

engineering– Ultrahigh-density information storage– High density flexible displays– Ultra-efficient energy storage and conversion devices (e.g. fuel cells)

Self-organized diblockcopolymer template

Cellular Interfacing

Page 21: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

CNMS Clean Room – Important for Directed Assembly and Materials Integration; Bay and Chase Design Allows for Future Flexibility

1

2 3 5 6 7 8 9 10

11

12

13

14

15

4

1. WIPE DOWN2. GOWN3. LPCVD4. MOVE IN AISLE5. PVD/CVD6. DRY TECH7. THIN FILM8. PHOTOLITHO9. EBEAM RESIST10.CLEAN AISLE11.EBEAM LITHO12.SEM EDX13.TEM/STEM14.SEM FIB15.SEM MET

CC

EE

BB

EE J

E J

H J

EE

BB

E

FC01.04

PUMPVC01.04

0 16' 32'

SCALE: 1/16" = 1'-0"

16' 8'DWG NORTH

Class 100,000Class 1,000

Class 100

EM, Vibration, Acoustic Sensitive

Page 22: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

22

Views of the Clean Room

Page 23: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Direct Write Electron Beam Lithography (DWEBL) System

• Scientific Driver: Nanofabrication− Patterns of arbitrary shape and size− Dimensions as small as 5 nm− Fabricated on any flat substrate

sensitive to electron irradiation, or coated with e-beam resist

• Capabilities:− 100 keV thermal field emission source− Substrate handling capabilities for small

pieces, membrane structures, and whole substrates up to 8–inch diam

− Laser interferometer with sub–nanometer resolution to permit highly accurate mechanical positioning

− Substrate–height sensor to permit dynamic corrections to the beam focus

• Vendor: JEOLCNMS DWEBL at JEOL (December 2004)Factory acceptance tests successful:

sub-5 nm minimum spotsub-20 nm minimum line width1 mm field

Now installed at CNMS

Page 24: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Focused Ion Beam (FIB) / Scanning Electron Microscope (SEM) (Dual–Beam System)

• Scientific Drivers− Materials can be patterned using the

FIB, or synthesized specimens can be thinned to highlight specific regions of interest, and immediately imaged with high resolution using the SEM.

• Capabilities− electron columns operate

simultaneously to permit observing samples during FIB processing.

− Substrates ranging from small pieces up to 50mm

− equipped with a TEM sample–preparation stage to permit easily interfacing between this instrument and other microscopy tools

FEI Nova 600 Nanolab

Being Installed!

Page 25: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Carbon nanotube devices• Highly-localized fiber optic and

electroanalytical probes− Applications in sensors, microfluidic

detection, and cell imaging• DNA delivery• Neuron interfacing

(sensing and control)• Field emission and

solid-state lighting

[Tim McKnight, Tuan Vo Dinh, Mike Simpson, and Nance Ericson]

Nanoprobe

Single Cell

1 nm

Page 26: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

In situ Spectroscopic Diagnostics of Nanomaterials Growth

Page 27: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Structural ceramic nanoengineering

• Dopant additions can alter the reinforcing grains that toughen silicon nitride ceramics

• Using high-resolution electron microscopy and computer simulations, we have learned why these materials are so strong

• These findings provide a basis for the atomic-scale design of advanced ceramics

Electron microscope image shows La atoms at surface of grain

[Paul Becher and Gayle Painter]

Page 28: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

AFM Topography

20 μm

ZnO

NaCl

Magnetic Force Microscopy

LaxSr1-xMnO3

TransportSTM: Electronic structure

Potential imaging

BaTiO3 ZnO

Bi spinel

PiezoresponseForce Microscopy

Spatially Resolved Characterization: Atoms, Spins, Charge and Transport with Atomic ResolutionCNMS ground floor: Scanning Probe Laboratories Suite

Page 29: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Four-point Probe STM with SEM:Manipulation & Transport in Nanoscale Systems

• Scientific Drivers− Temperature-dependent quantum electrical

transport of nanoscale objects on surfaces

− Manipulation of individual nano-objects− Fabrication and characterization of

nanoscale devices− Spintronics / spin injection / spin transport

• Capabilities− Four probes operate independently, tip

separation < 100 nm− Integrated SEM with resolution < 10 nm

permits accurate positioning of four tips relative to each other and to nanofeatures of interest

− 20 K < T < 600 K− UHV-capable (5 x 10-11 Torr)− Integrated sample preparation / handling− Scanning Auger Microscope (SAM) allows

elemental identification of nanostructures− Nanofabrication: STM tip-stimulated

chemical vapor deposition (CVD)

SEMSAM

4-Probe STM

Cryoshield

Page 30: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

High–resolution Scanning Electron Microscope for (Spin–) Polarized Analysis (SEMPA)

• Scientific Drivers− Direct imaging of magnetic domain

structures at nm-scale− Correlation between chemical and

magnetic inhomogeneities by SAM and SEMPA

• Proposed Capabilities− UHV sample environment and

sample-preparation system− true UHV electron column with

resolution of 10-30 nm − spin detector based on the spin-

polarized LEED detector− in-plane magnetic field of 300 mT− nanostructure elemental analysis via

scanning Auger microscopy (SAM)

Prep chamber

spin detector

SEMPA chamber

MOKE chamber

Seco

ndar

yel

ectro

ns

LEED spindetector

Electron column

5µmFe (30ML)Fe (30ML)

Cu(100)290 Oe 320 Oe

Initial Switching Final

10 Oe

In situ growth of Fe wedge and analysis of magnetic moments during switching of in-plane magnetic field

Page 31: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

High-Field Cryogenic “Ultimate” STM*

STM Head

1 K Stage

300 mKStage

Sample Cleaver

Rotation Stage

• Single-atom or -molecule spectroscopy• Atomically-resolved spectroscopy maps• The temperature and magnetic field range to

study the quantum response of nano-objects• Optical access to the sample in magnetic field,

for probing and exciting atoms or molecules• Sample + STM rotation in the magnetic field

• 300 mK < T < 150 K• Bmax ~ 9.0 Tesla• Sample exchange from RT• Cryogenic UHV sample cleavage

Sample preparationand MBE chamber

Sample characterizationchamber

9 Tesla MagnetTip

Triangular sapphire rod

Sample Holder

Tube scanner

Shear stacks

Sample

*A joint development of the ORNL Condensed Matter Sciences Division, The University of Tennessee, and the University of Houston

Page 32: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

World leading aberration-corrected electron microscopes

• Atomic-scale structure and chemistry of materials and interfaces

• Single atom sensitivity in 3 dimensions• Recently established a new world

record for electron microscopy (0.6Å resolution)

Ga As1.4 Å

Z=31 Z=33

Advanced Microscopy Laboratory

Objective Lens Forms a 0.5 Å Probe

AnnularDetector

EELSSpectrometer

Si ⟨ 112 ⟩

Page 33: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

• Develop accurate new theoretical tools with predictive capabilities

− Multi-Scale Modeling: Link atomic-, nano-, and micro-scale structures and calculate properties up to the macroscale

− Nanomaterials Design: New structures for new properties

− Virtual Synthesis: Theoretically evaluate & predict new growth pathways

− Access to world-class computational facilities and expertise: ORNL’s Center for Computational Sciences

− CNMS 80-dual processor node Beowulf Cluster4 GB RAM per node; gigabit interconnects; 1.1 teraflop

− Bring together world leaders in theory / modeling / simulation

CNMS Theory, Modeling and SimulationTemplated nanoporous materials

Page 34: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Fe electrode

MgOspacer

Fe Quantum

well

Cr electrode

SPIN-DEPENDENT RESONANT TUNNELING THROUGH QUANTUM-WELL STATES IN MAGNETIC THIN FILMS

Xiaoguang Zhang, Zhong-yi Lu – ORNLSokrates T. Pantelides – Vanderbilt University

Experiment by Nakahama et al, 2002 (Phys. Rev. Lett., 2005)

Theory shows that data arise from different quantum well states that become active as thickness changes

Page 35: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Non-equilibrium quantum transport properties of 1,4-diethynylbenzene on silicon

Wenchang Lu and Jerry Bernholc, North Carolina State UniversityVincent Meunier, ORNL

Accepted by Phys. Rev. Lett. (September 2005)

Optimized geometry of the Si(111)-1,4 diethynylbenzene-Si(111) junction

Advantages compared to the traditional molecule-metal junctions:

• The organic molecules can be patterned on the Si surface• The bonding between organic molecules and Si surface

atoms is well understood • Tremendous potential for applications combining Si

microelectronics with nanoelectronics

Abstract:

Electron transport properties of a Si/organic-molecule/Si junction are investigated by large scale non-equilibrium Green’s function calculations. The results provide a qualitative picture and quantitative understanding of the importance of self-consistent screening, broadening of quasimolecular orbitals under large bias, and resonant enhancement of transmission, which occurs when the broadened LUMO aligns with the conduction band edge of the negative lead. The resonancescan lead to negative differential resistance for a large class of small molecules.

Page 36: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

CNMS Catalysis user center

• Four labs allocated– catalyst synthesis/reaction– catalysts characterization.

• Establishing users and collaborations– Characterization of supported bimetallic catalysts.– Fluorescence analysis of proximity of functionalized pattern catalyst

supports– NMR of alumina supported vanadium oxide catalysts

CNMS user at ORNL using dark-field TEM image to characterize the gold particles on a mesophase TiO2 support

Synthesis of catalysts and

support

Structure Characterization

Catalytic Evaluation Reaction mechanisms

Theory Modeling

SimulationOne-stop shopping

Synthesis of catalysts and

support

Structure Characterization

Catalytic Evaluation Reaction mechanisms

Theory Modeling

SimulationOne-stop shoppingOne-stop shopping

Page 37: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Nanostructured Materials for Highly Selective Catalysis

• Selective hydrogenation or oxidation using nanofabricated catalysts− Methane to methanol or hydrogen− Acetylene to ethylene

• Catalytic photoreduction of CO2• In situ investigation of hydrogen reaction mechanisms in catalysts

using neutron spectroscopy• Photocatalytic fabrication of nanoarrays• Chiral selectivity for fine chemicals and drugs• Catalytically active electrode materials for fuel cells• Merging catalytic activity and separations in single-membrane

systems • Aberration-corrected electron microscopes for catalyst

characterization• Nonlinear optical spectroscopy for in situ surface chemistry

Page 38: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Unique and State-of-the-Art Capabilities in Macromolecular Science

• “One-stop-shopping” for all polymer needs– Synthesis, characterization, deuteration

• State-of-the-art synthetic techniques to prepare complex polymer architectures– Stars, combs, hyperbranched polymers– Available in only a few labs world-wide

• Unique new capabilities to prepare and characterize polymer-carbon nanotube composites– Currently available to users in “jump

start”

• Emerging synthetic capabilities to prepare novel polymer architectures– Based solely or partially on amino acids

Page 39: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

Synthesis Laboratories: Hoods!!

Hoods!3 – 10’ Walk-in6 – 8’ Walk-in24 – 8’ Bench3 – 6’ Bench5 canopy hoods1 laminar flow

Page 40: The Center for Nanophase Materials Sciences 16 - Simonson.pdfCarbon nanotube ~2 nm diameter Nanotube transistor OO O O O O OO OOOOO O S P O O 21 ... Engineering, and Technology (IWGNSET)

OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

Topology Effects on Cationic Polymers as Gene Transfer Agents• Tim Long, Amanda Rudisin, and John Layman

− Virginia Polytechnic Institute and State University• Cationic polymers, such as poly(2-dimethylamino)ethyl methacrylate (PDMAEMA),

electrostatically bind to plasmid DNA• Cationic polymers are capable of

transfecting plasmid DNA into cells• Goal: Determine effect of polymer topology

and molecular weight on transfection efficiency

• Approach: Aqueous GPC-light scattering• Linear PDMAEMA and branched PDMAEMA-

co-poly(ethylene glycol dimethacrylate)• Linear PDMAEA

CC OO

CH2

CH2

NCH3H3C

R

n

R= CH3 or HCH2

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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

Vision for Outstanding Neutron ScienceUnique Deuteration Capabilities

Available to CNMS Users

• At CNMS− Synthetic staff trained in organic and polymer synthesis, to

prepare deuterated small molecules, monomers & polymers• At ORNL’s Center for Structural Molecular Biology

(Dean Myles, Director)− Deuteration laboratory and staff dedicated to in vivo H/D

labeling of cells, proteins, nucleic acids, other biomolecules− Goal: Develop better & faster methods to produce deuterated

labeled biological macromolecules for the biology community

Enzymes - catalysis

Membrane proteins

H: Mn = 7.8 KPDI = 1.07

D: Mn = 8.7 KPDI = 1.06

Li nBenzene

Li

CH3OH

H

n-1

n-1

Synthesis of deuterated polymer

H: 58% yield

D: 32% yield99.7% pure%D > 94%

Synthesis of deuterated monomer

2 P2O5

3 CH3CH2OH

90 °C

NBS

CCl4

HMPTA160 °C

LiCO3LiCl

OD

Br

Protein Complexes

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World-class capabilities for nanotechnology at ORNLThe Spallation Neutron Source

• Nation’s largest civilian science project• $1.4B in buildings and equipment• World’s most powerful pulsed neutron source• Nanoscale structure and dynamics of materials and biological systems• 1500-2000 scientific users annually

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SNS Approved Instruments Nanoscience Research CANADA Other

SNSUNIV

SINGNUC-PH

1B - Disordered Mat’lsDiffractometer –DOE Funded (SING) –Commission 2010

2 - Backscattering Spectrometer –SNS Funded –Commission 2006

3 - High Pressure Diffractometer –DOE Funded (SING) –Commission 2008

4A - Magnetism Reflectometer –SNS Funded –Commission 2006

4B - Liquids Reflectometer –SNS Funded –Commission 2006

5 - Cold Neutron Chopper Spectrometer –IDT DOE Funded –Commission 2007

18 - Wide Angle Chopper Spectrometer –IDT DOE Funded –Commission 2007

17 - High Resolution Chopper Spectrometer –DOE Funded (SING) –Commission 2008

13 - Fundamental Physics Beamline –IDT DOE Funded –Commission 2008

11A - Powder Diffractometer –SNS Funded –Commission 2007

12 - Single Crystal Diffractometer –DOE Funded (SING) –Commission 2009

7 - Engineering Diffractometer –IDT CFI Funded –Commission 2008

6 - SANS –SNS Funded –Commission 2007

14B - Hybrid Spectrometer –DOE Funded (SING) –Commission 2011

15 – Spin Echo

9? –VISION

11B –Macromolecular diffractometer

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What heterostructure mass or thickness is needed for neutron scattering?

• Reflectometry: 0.5 μm – 5 μm thickness • Diffraction: 20 mg / 40 μm sufficient for

complete structure determination in < 2 hrs at SNS

• Inelastic: ~50 mg / ~100 μm necessary for detailed data analysis

OUTSTANDING OPPORTUNITY AND NEED TO BUILD A “SUPERLATTICE CRYSTAL” GROWTH FACILITY FOR NEUTRON SCATTERING

• Move neutron scattering beyond limits of conventional crystal growth

• Science Driver: Novel properties result from competition between nanostructure dimensions and characteristic length scales for collective phenomena

capability for nanoscale control of individual layer dimensions is essential

• Rich opportunity! Complex oxide family: Insulators, conductors, magnets, HTS Example: Combine ferroelectric and ferromagnetic building blocks. What will be resulting properties? Strongly multiferroic designer crystals?

• CNMS and SNS: Need to make the DESIGN of novel samples an integral part of the planning process for neutron scattering.

Nature, Vol. 433, “News and Views” (2005)

Growth of Artificially Layered Crystals Now is Feasible for the Full Range of Neutron Scattering Experiments

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Jump Start Nanoscience Research: Enthusiastic Response to FY04 and FY05 Calls for Proposals

• 96 universities• 8 industry

• 5 Other DOE and Federal Laboratories• 19 ORNL

− Some with university collaborators• 7 foreign

− Germany, France, China

• FY04: 41 proposals selected based on external peer review

− ~ 10 on proof-of-concept basis• FY05: 32 proposals selected• All active user research proposals listed

on CNMS web site• UVA Projects:

Optical and Magnetic Properties of EndohedralMetallofullerene Compounds C. Dorn (Chemistry, Virginia Tech) and N. Swami (University of Virginia)Investigation of Large Scale Molecule Transfer for the Development of Hybrid Nanoscale Composite Materials, J Fitzgerald (University of Virginia)

~135 PROPOSALS RECEIVED

• 24 states represented• All Core Universities!

1st and 2nd Calls

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10+1

10+10

First Full-Scale Call for Proposals for FY06

• About 120 new proposals − Accepted 50

• Second FY06 Call for Proposals closed last month

− Goal: 100 total new proposals accepted for FY06

Foreign Proposals: Canada (1)China (3)Italy (1)

Mexico (2)Taiwan (1)

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• Proposals accepted on a specified schedule:

Steady state 2 - 4 cycles/year• Features:

− Equipment checklist− ES&H checklist− Two-page Project

Description• Internal review for feasibility• Peer-reviewed by entirely

external Proposal Review Committee, with experts in each research area

• Coordinated with other User Facilities at ORNL (Appendix)

Call for Proposals

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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

Oak Ridge National

Laboratory

International Union of Pure and Applied Physics Proposal Evaluation Criteria are Used

• Scientific and Technical Merit (50%)− Addresses an important problem− High degree of innovation− Well-planned, logical approach

• Technical Feasibility (30%)− Present background information to justify reasonable expectation of success− Identify and address potential showstoppers− Take advantage of CNMS capabilities that are not widely available− Recommended: Communicate with CNMS Staff during formulation (optional)

• Capability of the group (20%)− The team — including CNMS components — must have expertise in all areas

needed to accomplish the tasks

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The promise of nanotechnologyMore powerful computers and information storage devices Fast chemical analyses using minute quantities of materialsNew approaches for medical diagnosis, treatment, and drug deliveryNew catalysts for cleaner,more efficient chemicaland energy industriesNew materials 100 times as strong as current materialsNew technologies for energy production and conversion (fuel cells, solid-state lighting, photovoltaics) Nanoscale

“vacuum tube”

Mo anode Mo gate

VACNF emitter

Nanochannel sensors

DNA delivery

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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

Oak Ridge National

Laboratory

www.cnms.ornl.gov

Oak Ridge National

Laboratory


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