材料期刊网

Adsorption and diffusion of a Ba adatom on a reconstructed Si(001) surface were studied using first principles density functional calculation. It was found that the lowest energetic configuration is that the Ba atom resides at the T3' (which is displaced along the [(1) over bar 10] direction from the T3 site by similar to 0.26 angstrom). An anisotropic diffusivity of Ba on the reconstructed surface was found. The preferred direction of diffusion was the trough between Si dimer rows.