AB-INITIO TOTAL-ENERGY STUDY OF ADSORPTION AND DIFFUSION ON THE SI(100) SURFACE

A review is given of the pseudopotential total energy method and of it s applications to the study of adsorption and diffusion processes of s ingle adatoms on the Si(100) surface. The subjects covered include the description of the computer code CASTEP/CETEP used for the simulation s, results on the equilibrium structure and reconstructions of the cle an Si(100) surface, the potential energy surface for a single Ge adato m on the Si(100) surface, investigation of the possibility of the exch ange mechanism for the Ge diffusion on this surface, the influence of the adatom on the buckling of Si dimers, and the structure of the S-B rebonded step.