Abstract:
The stationary states of partially single-side hydrogenated graphene sheets lying on planar substrates have been studied. Such sheets are shown can have stable planar and various scrolled structures. The maximum hydrogenation density, at which the planar structure remains energetically preferable, is monotonically dependent on the value of adhesion of the sheet with the substrate. The higher the interaction energy with substrate, the higher is the maximum possible the hydrogenation density of the sheet. For substrate prepared of the crystal ice surface, the maximum concentration of attached hydrogen atoms (the maximum hydrogenation density) $p$ = 0.12; on the other hand, $p$ = 0.21 for graphite, $p$ = 0.28 for silicon carbide, and $p$ = 0.48 for nickel. The simulation performed in this work enables the conclusion that the maximum hydrogenation of a graphene sheet (a single hydrogen atom per two carbon atoms) and the production a graphone sheet from it from it are possible only when the sheet is disposed on the crystal nickel surface.
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