Diffusion and drift of graphene flake on graphite surface

TL;DR

This paper investigates the diffusion and drift mechanisms of a graphene flake on graphite, introducing a new rotational transition mechanism and deriving analytical expressions for diffusion coefficients and mobility.

Contribution

It proposes a novel diffusion and drift mechanism involving rotational transitions between commensurate and incommensurate states, supported by analytical, molecular dynamics, and ab initio calculations.

Findings

The new mechanism can dominate under certain conditions.

Analytical expressions for diffusion coefficients and mobility are derived.

Structural defects influence the diffusion behavior.

Abstract

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms of diffusion and drift of the graphene flake on the graphite surface are considered. A new mechanism of diffusion and drift of the flake is proposed. According to the proposed mechanism, rotational transition of the flake from commensurate to incommensurate state takes place with subsequent simultaneous rotation and translational motion until a commensurate state is reached again, and so on. Analytic expressions for the diffusion coefficient and mobility of the flake corresponding to different mechanisms are derived in wide ranges of temperatures and sizes of the flake. The molecular dynamics simulations and estimates based on ab initio and empirical calculations demonstrate that the proposed mechanism can be dominant under certain conditions. The influence of structural defects on the diffusion of the flake is examined on the basis of calculations of the potential energy relief and molecular dynamics simulations. The methods of control over the diffusion and drift of graphene components in nanoelectromechanical systems are discussed. The possibility to experimentally determine the barriers to relative motion of graphene layers based on the study of diffusion of a graphene flake is considered. The results obtained can be also applied to polycyclic aromatic molecules on graphene and should be qualitatively valid for a set of commensurate adsorbate-adsorbent systems.