First-principles calculations were used to identify and characterize the stationary points of the potential energy surface experienced by a C adatom deposited onto the √3 x √3 β-SiC(111) surface. A kinetic Monte Carlo simulation, relying upon the ab initio calculated parameters, permitted C diffusion to be followed at realistic temperatures and time-scales. It was found that the C diffusion occurred mostly around the Si adatoms that were characteristic of the √3 x √3 reconstruction.

Kinetic Monte Carlo Simulations of C Diffusion on √3 x √3 β-SiC(111) Based on ab initio Calculations. M.C.Righi, C.A.Pignedoli, R.Di Felice, C.M.Bertoni, A.Catellani: Computer Physics Communications, 2005, 169[1-3], 50-3