Hits:

Indexed by:期刊论文

Date of Publication:2011-11-14

Journal:JOURNAL OF CHEMICAL PHYSICS

Included Journals:Scopus、SCIE、EI、PubMed

Volume:135

Issue:18

Page Number:184503

ISSN No.:0021-9606

Key Words:ab initio calculations; carbon compounds; graphene; oxidation; Raman spectra; spectral line shift

Abstract: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]