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AB initio studies of HeNi and HeCu interaction potentials

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
156
Identifiers
DOI: 10.1016/0039-6028(85)90238-9

Abstract

Abstract Cluster model configuration interaction calculations on HeNi 14 and HeCu 14, have been performed for determining helium surface interaction potentials. For Ni, the interaction potentials are found to be similar for atop atom and mid-bond He trajectories, while for Cu, the atop atom site is much more repulsive in accord with the He diffraction data. The calculated He-Cu potentials are fit to within 15% by V= αρ, for a given vertical distance above the surface, where ρ is the substrate charge density. For HeNi, the variation in a is greater.

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