Ab initio total energy calculations based on a norm-conserving optimized pseudopotential and density functional theory with a generalized gradient approximation (GGA) have been used to study the structures and energetics in connection with Si(100) surface and the silane (SiH4) adsorbed Si(100) surface. The electronic properties, i.e. layer-resolved density of state and atomic-resolved density of state, of Si(100)-(2×2) surface and Si(100)-(2×2) (SiH3:H) surface have been calculated. The surface electronic states arising from the buckled SiSi dimer are characterized to illustrate the bonding nature of Si(100)-(2×2) and Si(100)-(2×2) (SiH3:H).
Journal of Molecular Structure : Theochem496, pp.163-174