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Binding energy calculations for metal aggregates

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Zeitschrift für Physik B Condensed Matter

Abstract

Within the framework of the local density functional formalism the binding energies of atoms in metallic aggregates are computed. The calculations are based on the following approach: The total charge density is approximated by the superposition of the charge densities of the respective free atoms. The kinetic energy is obtained by a modified Thomas-Fermi-Weizsäcker expression, and the exchange/correlation energy is determined by theX α-approximation. As a first example of application we have calculated the adsorption energies of Cu and Pd on tungsten and the formation energy of a vacancy in pure copper and in copper with Ge impurities. The results are in fair agreement with the respective experimental data.

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Authors and Affiliations

  1. Institut für Theoretische Physik, Technische Universität Clausthal, Leibnizstrasse 10, D-3392, Clausthal-Zellerfeld, Germany

    H. Gollisch & L. Fritsche

  2. Sonderforschungsbereich, 126 Göttingen/Clausthal, Germany

    H. Gollisch & L. Fritsche

Authors
  1. H. Gollisch
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  2. L. Fritsche
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Gollisch, H., Fritsche, L. Binding energy calculations for metal aggregates. Z Physik B 33, 13–20 (1979). https://doi.org/10.1007/BF01325808

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  • DOI: https://doi.org/10.1007/BF01325808

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