Abstract
Different possible adsorption sites of potassium atoms on a gallium arsenide (110) 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 K atom adsorption at a site modelled with a KGa5As4H12 cluster is most favoured energetically, followed by K adsorption at the site modelled with the KGa4As5H12 cluster. For molecular potassium, a parallel approach position modelled by a K2Ga5As4H12 cluster is most favoured energetically followed by a vertical approach position modelled by a K2Ga4As5H14 cluster. The effects of charge transfer from K and K2 to the GaAs surface as well as the possibilities of metallization are also analysed and discussed.
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