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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classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hallcond-mat.other

keywords surfaceadatomadsorptionfeaturesstudiesadsorbedapproachatom

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

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