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

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

2012-01-22

arxiv.org/abs/1201.4588v1

Physics

Condensed Matter

Materials Science

15 pages, 4 figures

Scientific paper

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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