Adsorption and diffusion of Si on the Si(001): An empirical potential calculation

Abstract

A recently developed potential function for covalent materials (Phys. Stat. Sol. B212, 9 (1999)) is used to simulate the surface adsorption, and diffusion of Si adtom and ad-dimer on the Si(001) surface. We calculate the formation energies and diffusion activation energies of several possible binding sites. The predicted stable and metastable configurations and diffusion paths of Si ad-atom and Si ad-dimer on Si(001)-(2 x 1) surface are in agreement with that from the first principle calculations or experiments.