Modeling of One-Side Surface Modifications of Graphene

Abstract

We model, with the use of the force field method, the dependence of mechanical conformations of graphene sheets, located on flat substrates, on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that a chemically-modified graphene sheet can take four main forms on a flat substrate: the form of a flat sheet located parallel to the surface of the substrate, the form of convex sheet partially detached from the substrate with bent edges adjacent to the substrate, and the form of a single and double roll on the substrate. On the surface of crystalline graphite, the flat form of the sheet is lowest in energy for hydrogenation density p < 0.21 , fluorination density p < 0.20 , and chlorination density p < 0.16 . For higher attachment densities, the flat form of the graphene sheet becomes unstable. The surface of crystalline nickel has higher adsorption energy for graphene monolayer and the flat form of a chemically modified sheet on such a substrate is lowest in energy for hydrogenation density p < 0.47 , fluorination density p < 0.30 and chlorination density p < 0.21 .