The diffusion and adsorption behaviors of Si adatoms on the defect-induced H-terminated Si(001) surfaces were investigated by using an empirical tight-binding method. The surface adsorption energies were specially mapped out, from which the favoured binding sites and several possible diffusion pathways were identified. It was observed that the diffusion energy barriers of the Si adatom near to the defect on the hydrogenated Si(001) surface were higher than those on the non-hydrogenated surface. With shortening of the structural period, it required more energy for the Si adatom to escape from the surface. From this, it was deduced that the single dimer vacancy was a good adsorption point.

Diffusion and Adsorption Behavior of Si Adatom on Defect-Induced H-Terminated Si(001) Surfaces. X.Y.Zhu, X.J.Huang: Physica B, 2007, 400[1-2], 287-91