Diffusion of a graphene flake on a graphene layer is analyzed and a new
diffusion mechanism is proposed for the system under consideration. According
to this mechanism, rotational transition of the flake from commensurate to
incommensurate states takes place with subsequent simultaneous rotation and
translational motion until the commensurate state is reached again, and so on.
The molecular dynamics simulations and analytic estimates based on ab initio
and semi-empirical calculations demonstrate that the proposed diffusion
mechanism is dominant at temperatures T ~ Tcom, where Tcom corresponds to the
barrier for transitions of the flake between adjacent energy minima in the
commensurate states. For example, for the flake consisting of ~ 40, 200 and 700
atoms the contribution of the proposed diffusion mechanism through rotation of
the flake to the incommensurate states exceeds that for diffusion of the flake
in the commensurate states by one-two orders of magnitude at temperatures 50 -
150 K, 200 - 600 K and 800 - 2400 K, respectively. The possibility to
experimentally measure the barriers to relative motion of graphene layers based
on the study of diffusion of a graphene flake is considered. The results
obtained are also relevant for understanding of dynamic behavior of polycyclic
aromatic molecules on graphene and should be qualitatively valid for a set of
commensurate adsorbate-adsorbent systems.Comment: 33 pages, 6 figure