Supporting Information

First Principles NMR Signatures of Graphene Oxide

Ning Lu, Ying Huang, Haibei Li, Zhenyu Li, Jinlong Yang

Email: zyli@ustc.edu.cn

Fig. S1: Detailed chemical shifts for the model in Fig.1(a)

Fig. S2: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.1(a)

Fig. S3: Detailed chemical shifts for the model in Fig.1(b)

Fig. S4: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.1(b)

Fig. S5: Detailed chemical shifts for the model in Fig.1(c)

Fig. S6: Detailed chemical shifts for the model in Fig.1(d)

Fig. S7: Detailed chemical shifts for the model in Fig.2(a)

Fig. S8: Detailed chemical shifts for the10-AGNR model corresponding to Fig.2(a)

Fig. S9: Detailed chemical shifts for the model in Fig.2(b)

Fig. S10: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.2(b)

Fig. S11: Detailed chemical shifts for the model in Fig.2(c)

Fig. S12: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.2(c)

Fig. S13: Detailed chemical shifts for the model in Fig.2(d)

Fig. S14: Detailed chemical shifts for the model in Fig.2(e)

Fig. S15: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.2(e)

Fig. S16: Detailed chemical shifts for the model in Fig.2(f)

Fig. S17: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.2(f)

Fig. S18: Detailed chemical shifts for the model in Fig.3(a)

Fig. S19: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.3(a)

Fig. S20: Detailed chemical shifts for the model in Fig.3(b)

Fig. S21: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.3(b)

Fig. S22: Detailed chemical shifts for the model in Fig.3(c)

Fig. S23: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.3(c)

Fig. S24: Detailed chemical shifts for the model in Fig.3(d)

Fig. S25: Detailed chemical shifts for the 10-AGNR model corresponding to Fig.3(d)

Fig. S26: Detailed chemical shifts for the model in Fig.3(e)

Fig. S27: Detailed chemical shifts for the model in Fig.3(f)

Fig. S28: Detailed chemical shifts for the model in Fig.4(a)

Fig. S29: Detailed chemical shifts for the model in Fig.4(b)

Fig. S30: Detailed chemical shifts for the model in Fig.4(c)

Fig. S31: Detailed chemical shifts for the model in Fig.4(d)

Fig. S32: Detailed chemical shifts for the model in Fig.5(a)

Fig. S33: Detailed chemical shifts for the model in Fig.5(b)

Fig. S33: Detailed chemical shifts for the model in Fig.5(c)

Fig. S35: Detailed chemical shifts for the model in Fig.5(d)

Fig. S36: Detailed chemical shifts for the model in Fig.5(e)

Fig. S38: Detailed chemical shifts for the model in Fig.3(a) with hydroxy groups removed

Fig. S37: Detailed chemical shifts for the model in Fig.3(b) with hydroxy groups removed

Fig. S39: Detailed chemical shifts for the model in Fig.4(a) with epoxy groups removed

Fig. S40: Detailed chemical shifts for the model in Fig.4(d) with epoxy groups removed

Fig. S41: Detailed chemical shifts for clean 9- and 10-AGNR

Fig. S42: Detailed chemical shifts for the model with fully-oxidized regions and sp2 carbon strips between them proposed in PRL 103, 086802 (2009)

Fig. S43: The histograms of chemical shifts for the models in Fig. 4.