title: Characteristics of Raman spectra for graphene oxide from ab initio simulations.
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.
authors.affiliation: Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China.
authors.forename: Lu
authors.initials: L
authors.lastname: Wang
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Yi-Yang
authors.initials: YY
authors.lastname: Sun
authors.forename: Shengbai B
authors.initials: SB
authors.lastname: Zhang