Adsorption and diffusion of Si adatom near single-layer steps on Si surface

By use of the empirical tight-binding (ETB) method, the adsorption and diffusion behaviours of single silicon adatom on the reconstructed Si(100) surface with single-layer steps are simulated. The adsorption energies around the SA step, nonrebonded SB step, rebonded Sm B step, and rough SB step with a kink structure are specially mapped out in this paper,from which the favourable binding sites and several possible diffusion paths are achieved. Because of the rebonded and kink structures, the SB step is more suitable for the attachment of Si adatom than the SA step or defective surface.