Structure and chemistry of graphene oxide in liquid water from

Realistic graphene oxide modelsWe constructed realistic GO models initially in anhydrous conditions, based on an orthorhombic periodic supercell structure of graphene comprising 72 carbon atoms. Starting from this pristine basal plane of graphene, we grafted 18 chemical functions to carbon atoms: 12 hydroxyl groups and 6 epoxide functions, which corresponds to a 2:1 ratio. This…
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