Total energy calculations were made of reconstructed (001) surfaces with adatoms on various adsorption sites. The results were interpreted in terms of adatom/substrate interactions in order to clarify the microscopic mechanisms of Si adatom surface diffusion. The spatial variations in the adsorption energy suggested that there was a marked anisotropy in the direction of adatom diffusion on (001). The most probable direction of diffusion was suggested to be along dimer rows. The surface dimer broke up when the adatom moved along the lateral projection of the dimer bond.

T.Miyazaki, H.Hiramoto, M.Okazaki: Japanese Journal of Applied Physics, 1990, 29[7], L1165-8