Dimerization and adsorption of Si on the Si(100) surface

Electron spin density functional calculations of the dimerization of surface atoms, and the adsorption of additional Si atoms, are reported for Si(100). We find that the dimerization energy calculated in a nonlocal spin density approximation agrees rather well with the energies given by the empirical potentials of both Stillinger and Weber and Tersoff, although the range of these potentials is too short. The calculated values of the adsorption energy for Si on Si(100) are in moderately good agreement with Tersoff’s potential.