First principles studies of a Xe atom adsorbed on Nb(110) surface
arXiv:1201.4588 · doi:10.1016/j.physb.2012.02.014
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.
15 pages, 4 figures