A potential function for covalent materials was used to simulate the reconstruction of the Si(001) surface, the surface adsorption, and diffusion of Si on the surface. For the simulation of reconstruction of Si(001) surface, the numerical results showed that an empirical potential could correctly predict buckling-dimerized asymmetrical (001)-(2 x 1), p-(2 x 2), and c-(4 x 2) configurations and their relative stability. For the calculations of surface adsorption, the formation energies and diffusion activation energies of several possible binding sites were considered. The predicted stable and metastable configurations and diffusion paths of Si adatom and Si ad-dimers on the Si(001)-(2 x 1) surface were in agreement with those from first-principles calculations and experiments.

Reconstruction of Si(001) and Adsorption of Si Adatoms and Ad-Dimers on the Surface - Many-Body Potential Calculations. J.Cai, J.S.Wang: Physical Review B, 2001, 64[3], 035402 (7pp)