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

摘要

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