Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations

Abstract

The adsorption of rare gases on metal surfaces serve 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.

5 pages including 4 figure files. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

References in corpus (2)

• Scattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density
• Local Isoelectronic Reactivity of Solid Surfaces

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