Journal
CHEMICAL PHYSICS
Volume 321, Issue 3, Pages 285-292Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2005.08.025
Keywords
density functional theory calculations; local density approximation of potentials; potentials between rare gas atoms and surfaces of noble metals
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An electron gas-density functional approach previously used to calculate the potential between two rare gas atoms has been applied to the calculation of the interaction potential of a rare gas atom with the surface of a noble metal. The method is illustrated by calculating the repulsive potential for helium atoms interacting with copper and silver metal surfaces assuming that the surface is either made up of discrete atoms or is a jellium continuum. The results compare well with published ab initio results. The theory provides estimates of the locations of the jellium edge and of the Norskov parameter. (c) 2005 Elsevier B.V. All rights reserved.
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