First-Principles Investigations of the Atomic and Electronic Structure of Pb, Sn and Ge Adsorbed on the${\rm Ge}(111)\mbox{-}(\sqrt{3}\times\sqrt{3})$Surface

K. Würde, P. Krüger, A. Mazur and J. Pollmann
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K. Würde: Institut für Theoretische Physik II–Festkörperphysik, Universität Münster, D-48149 Münster, Germany
P. Krüger: Institut für Theoretische Physik II–Festkörperphysik, Universität Münster, D-48149 Münster, Germany
A. Mazur: Institut für Theoretische Physik II–Festkörperphysik, Universität Münster, D-48149 Münster, Germany
J. Pollmann: Institut für Theoretische Physik II–Festkörperphysik, Universität Münster, D-48149 Münster, Germany

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 105-110

Abstract: Submonolayer adsorption of group-IV elements (Ge, Sn, Pb) on the Ge(111) surface has been investigated using first-principles pseudopotential total-energy and force calculations. The most prominent adsorption geometries, namelyT4andH3, are compared with respect to their atomic and electronic structure. As the most striking result, our calculations favor adsorption of adatoms in thresfold-symmetricT4sites forallthree different adatom species in agreement with earlier predictions and experiment.

Date: 1998
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DOI: 10.1142/S0218625X98000220

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