Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets

Abstract

We investigate Raman spectra of graphite oxide and functionalized graphene sheets with epoxy and hydroxyl groups and Stone−Wales and 5−8−5 defects by first-principles calculations to interpret our experimental results. Only the alternating pattern of single−double carbon bonds within the sp² carbon ribbons provides a satisfactory explanation for the experimentally observed blue shift of the G band of the Raman spectra relative to graphite. To obtain these single−double bonds, it is necessary to have sp³ carbons on the edges of a zigzag carbon ribbon.