Binding energy calculations for metal aggregates |
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Authors: | H Gollisch L Fritsche |
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Institution: | (1) Institut für Theoretische Physik, Technische Universität Clausthal, Leibnizstrasse 10, D-3392 Clausthal-Zellerfeld, Germany;(2) Sonderforschungsbereich, 126 Göttingen/Clausthal, Germany |
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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
-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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