Abstract
Different possible adsorption sites of sodium atoms on a gallium arsenide surface have been investigated using ab initio self-consistent unrestricted Hartree-Fock total-energy cluster calculations with Hay-Wadt effective core potentials. The effects of electron correlation have been included by invoking the concepts of many-body perturbation theory and are found to be highly significant. We find that the Na-atom adsorption at a site modeled with an ${\mathrm{NaGa}}_{5}$${\mathrm{As}}_{4}$${\mathrm{H}}_{12}$ cluster is most favored energetically followed by Na adsorption at the site modeled with the ${\mathrm{NaGa}}_{4}$${\mathrm{As}}_{5}$${\mathrm{H}}_{12}$ cluster. The effects of charge transfer from Na to the GaAs surface as also possibilities of metallization are also analyzed and discussed.
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