Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations

The adsorption of rare gases on metal surfaces serves as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the full-potential linearized augmented plane wave method for Xe adatoms on Mg(0001), Al(111), Ti(0001), Cu(111), Pd(111), and Pt(111), show, however, that Xe prefers low coordination on-top sites in all cases. We identify the importance of polarization and a site-dependent Pauli repulsion in actuating the site preference and the principle nature of the rare-gas atom-metal surface interaction.