Spontaneous regeneration of an atomically sharp graphene/graphane interface under thermal disordering

The smearing of the graphene/graphane interface owing to the thermally activated migration of hydrogen atoms has been investigated by the molecular dynamics method. Contrary to expectations, it has been found that the fast spontaneous regeneration of this interface occurs even at a sufficiently high temperature T ≈ 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. 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.