Spontaneous Regeneration of an Atomically Sharp Graphene/Graphane Interface under Thermal Disordering

Abstract

The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this interface occurs even at a sufficiently high temperature T about 1500 K. As a result, the average width of the disordered region does not exceed the length of a C-C bond, i.e., the interface remains almost atomically sharp. The cause of this effect appears to be the specific shape of the potential relief of the system, namely, the significant difference between the heights of the energy barriers for the direct and inverse migrations of hydrogen atoms. A simple model that makes it possible to obtain the temperature dependence of the equilibrium distribution function of typical atomic configurations, to estimate the typical time of establishing the equilibrium state, and thereby to quantitatively describe the results of the computer experiment is presented.

14 pages, 3 figures

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• Electronic phase separation: recent progress in the old problem
• Edge states and enhanced spin-orbit interaction at graphene/graphane interfaces
• Phase separation of hydrogen atoms adsorbed on graphene and the smoothness of the graphene-graphane interface
• Thermal Stability of C4+4nH8 Polycubanes
• Real-time evolution of the buckled Stone-Wales defect in graphene
• Hydrogenation of graphene in view of odd electrons correlation