A cluster approach to hydrogen chemisorption on the GaAs(100) surface

Chemisorption properties of atomic hydrogen on the Ga-rich GaAs(100), (2 x 1) and P(4 x 2) surfaces are investigated using ab initio self-consistent restricted open shell Hartree-Fock (ROHF) total energy calculations with Hay-Wadt (HW) effective core potentials. The effects of electron correlation have been included using many-body perturbation theory through second order with the exception of beta (4 x 2) symmetry due to computational limitations. The semiconductor surface is modeled by finite sized hydrogen saturated clusters. The effects of surface reconstruction have been investigated in detail. We report on the energetics of chemisorption on the (100) surface layer, including adsorption beneath the surface layer at an interstitial site, and also report on the possible dimer bond breaking at the bridge site. Chemisorption energies, bond lengths, and charge population analysis are reported for all considered sites of chemisorption. (C) 2001 Elsevier Science B.V. All rights reserved.