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

Juarez L. F. Da Silva·Catherine Stampfl·Matthias Scheffler
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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.

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Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler. 2002-12-12. Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations. https://doi.org/10.1103/physrevlett.90.066104

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