  The graphene islands, formed as different sizes, are crucial for the final
quality of the formed graphene during the CVD growth either as the nucleation
seeds or as the build blocks for larger graphene domains. Extensive efforts had
been devoted to the size or the morphology control while fewer works were
reported on the moving dynamics of these graphene islands as well as the
associate influences to their coalescence during the CVD Growth of graphene. In
this study, based on the self-developed C-Cu empirical potential, we performed
systematic molecular dynamics simulations on the surface moving of three
typical graphene islands CN (N = 24, 54 and 96) on the Cu (111) surface and
discovered their different behaviors in sinking, lateral translation and
rotation at the atomic scale owning to their different sizes, which were proved
to bring forth significant impacts to their coalescences and the final quality
of the as-formed larger domains of graphene. This study would deepen our
atomistic insights into the mechanisms of the graphene CVD growth and provide
significant theoretical guidelines to its controlled synthesis.
