期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3658859
关键词
ab initio calculations; carbon compounds; graphene; oxidation; Raman spectra; spectral line shift
资金
- China by the Fundamental Research Funds for the Central Universities of China [DUT10ZD211]
- National Natural Science Foundation of China (NNSFC) [40874039]
- USA by the Department of Energy (DOE) [DE-SC0002623]
The Raman spectra of several locally stable structures of the graphene oxide (GO) have been simulated by ab initio calculations. Compared to graphite, the G band of GO is broadened and blueshifted due to the emergence of a series of new Raman peaks. The Raman intensities and positions of the D and G bands depend sensitively on the local atomic configurations. In addition to the normal epoxy and hydroxyl groups, other oxidation groups such as epoxy pairs are also studied. Epoxy pairs induce large blueshift of G band with respect to that of the graphite. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3658859]
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