点击次数：

论文类型： 期刊论文

发表时间： 2011-11-14

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： Scopus、SCIE、EI、PubMed

卷号： 135

期号： 18

页面范围： 184503

ISSN号： 0021-9606

关键字： ab initio calculations; carbon compounds; graphene; oxidation; Raman spectra; spectral line shift

摘要： 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]