The deposition behaviors of a Si adatom on H-terminated Si (100) surfaces were simulated by the empirical tight-binding method. The adsorption energies of a single Si adatom on H-terminated Si (100) surfaces were specifically mapped out, from which the favorite binding sites and possible diffusion pathways were found. The energy barriers of the adatom diffusion were found to be higher than that on a clean surface, because the H atoms saturate the dangling bonds of the surface Si atoms. The variation of the diffusion anisotropy with the coverage transformation was also obtained.

Deposition and Diffusion of a Single Si Adatom on H-Terminated Si (100) Surfaces. X.J.Huang, X.Y.Zhu: Semiconductor Science and Technology, 2005, 20[8], 847-50