A thermodynamic structural model of graphene oxide

Graphene oxide is an easy-to-make material that has a similar structure with graphene. However, the real structure of graphene oxide is still controversial, and an accurate structural model is crucial for understanding its various properties. In this study, by using molecular mechanics and density functional theory, we introduce a thermodynamically favorable structural model of graphene oxide with chemical composition variable from C1.5O to C2.5O. We also calculate their theoretical Raman spectra and electronic properties. It has been found that, in the proposed graphene oxide structure, the para-substituted epoxide groups stay in close proximity to the hydroxyl, but on the opposite sides of the carbon sheet. In addition, on the edge of graphene oxide sheet, the carboxyl prefers attachment in the armchair orientation, while the carbonyl prefers the zigzag orientation