研究期間：10108~10207;In this two-year project, the molecular dynamics simulation and simulated annealing method are applied to study the epitaxial growth process of graphene on silicon carbide substrate. We plan to understand the mechanisms that govern the growth formation. This is done by testing two empirical potentials, i.e. the widely used Tersoff potential [Phys. Rev. B 39, 5566 (1989)] and its more refined version published years later by Erhart and Albe [Phys. Rev. B 71, 035211-1 (2005)]. We shall evaluate these empirical potentials by comparing the annealing temperature at which the graphene structure just comes into view with that observed in epitaxially grown graphene experiments. We evaluate furthermore our grown layer graphene by looking at the reasonableness of the average carbon-carbon bond-length, pair correlation function, binding energy, coverage area of grown graphene, and other graphene related quantities such as the distances among the overlaid layers of graphene and substrate surface for which the experimentally grown epitaxial graphene can be extracted.
