title: Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations.
abstract: 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.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany.
authors.forename: Juarez L F
authors.initials: JL
authors.lastname: Da Silva
authors.forename: Catherine
authors.initials: C
authors.lastname: Stampfl
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler