Structural bistability of the oxygen-adsorbed graphene sheet

Abstract

Structural and electronic properties for oxygen-adsorbed graphene sheets have been explored using first-principles total-energy calculations within the local spin density functional theory. It has been found that the structural bistability appears with regard to the oxygen adsorption. This bistability corresponds to the formation of epoxy group or ether group, where the ether group phase is more stable than the epoxy group one. Further, the relative stability for the one-side adsorption model to the both-sides one is explored; oxygen atoms prefer to adsorb on both sides of the graphene sheet, while the one-side adsorption structure becomes metastable.