Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects

Autor(en): Rohlfing, Michael
Bredow, Thomas
Stichwörter: ATOMS; Physics; Physics, Multidisciplinary
Erscheinungsdatum: 2008
Herausgeber: AMER PHYSICAL SOC
Journal: PHYSICAL REVIEW LETTERS
Volumen: 101
Ausgabe: 26
Zusammenfassung: 
We discuss the adsorption of xenon and of PTCDA on the silver (111) surface within a first-principles approach, focusing on the adsorbate-substrate interaction energy as a function of distance. We combine exact exchange with correlation energy from the adiabatic-connection fluctuation-dissipation theorem. At a large distance Z from the surface, the correlation causes a van der Waals attraction [similar to-C-3/(Z-Z(0))(3)]. At a closer distance, the attraction deviates from its asymptotic form and, combined with the repulsive exact-exchange energy, yields an equilibrium in close agreement with experiment.
ISSN: 00319007
DOI: 10.1103/PhysRevLett.101.266106

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