Using a first-principles method, an investigation was made of the adsorption and diffusion of a Si adatom on the H-terminated Si(111) substrate, which would be useful in understanding the initial stages of Si homo-epitaxy using a H surfactant. The adatom replaced H atom to form a monohydride or dihydride structure. In forming the monohydride structure, the energy barrier for H substitution was absent. The adatom migrated on the surface while alternating its chemical state between monohydride and dihydride. These behaviors of the adatom were quite similar to those on the H/Si(001)-2x1 surface, despite the significant difference in the substrate structure between both orientations. The resultant diffusion barrier was 1.30eV. This was comparable to that on the H/Si(001)-2x1 surface.

Adsorption and Diffusion of a Si Adatom on the H/Si(111) Surface - Comparison with the H/Si(001) Surface. S.Jeong: Surface Science, 2003, 530[3], 155-60