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

TL;DR

This study demonstrates that the graphene/graphane interface can spontaneously regenerate and remain atomically sharp at high temperatures due to specific energy barrier differences, as shown by molecular dynamics simulations.

Contribution

It reveals the unexpected spontaneous regeneration of a sharp graphene/graphane interface at high temperatures and provides a simple model to describe this phenomenon quantitatively.

Findings

Interface remains atomically sharp at 1500 K

Spontaneous regeneration occurs despite thermal disorder

Energy barrier asymmetry drives the process

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.