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arXiv · 1201.4588

First principles studies of a Xe atom adsorbed on Nb(110) surface

S. Dag·M. Shaughnessy·C. Y. Fong·X. D. Zhu·L. H. Yang
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Abstract

We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to earlier studies of a Xe adatom on close-packed (111) surface of face-centered cubic metals. The different features are attributed through a microscopic picture to the less than half filled d-states in Nb.

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S. Dag, M. Shaughnessy, C. Y. Fong, X. D. Zhu, L. H. Yang. 2012-01-22. First principles studies of a Xe atom adsorbed on Nb(110) surface. https://doi.org/10.1016/j.physb.2012.02.014

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