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

TL;DR

This study uses density functional theory to identify the most favorable adsorption site of a Xe atom on Nb(110) surface, highlighting differences from similar studies on other metal surfaces due to electronic structure.

Contribution

It provides the first detailed DFT analysis of Xe adsorption on Nb(110), revealing site preferences and electronic factors influencing adsorption.

Findings

On-top site is most favorable for Xe on Nb(110)

Adsorption features differ from Xe on FCC (111) surfaces

Less than half filled d-states in Nb influence adsorption behavior

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.