By use of the empirical tight-binding method, the adsorption and diffusion behaviours of single Si adatom on the reconstructed Si(100) surface with single-layer steps were simulated. The adsorption energies around the SA step, non-rebonded SB step, re-bonded SB step and rough SB step with a kink structure were specifically mapped out; from which the favourable binding sites and several possible diffusion paths were achieved. Because of the re-bonded and kink structures, the SB step was more suitable for the attachment of Si adatom than were the SA step or defective surface.

Adsorption and Diffusion of Si Adatom near Single-Layer Steps on Si Surface. X.Y.Zhu, Y.Huang: Chinese Physics, 2005, 14[10], 2083-9