Journal Article

PreJuSER-46745

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Chemical effects in rare gas adsorption : FLAPW calculations for Ag(001) c (2x2)-Xe

Clarke, S.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2001
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/937  doi:10.1103/PhysRevB.63.085416

Abstract: In order to investigate postulated chemical effects in adsorption of heavy rare gas atoms, we investigate the Ag(001)c(2x2)-Xe system using the full-potential linearized augmented plane-wave method. Adsorption in the on-top site is found to be favored by 8.6 meV-adsorption in this site suggests that there is a chemical contribution to the bonding. The topology of the charge density associated with the Xe 5p states clearly shows that these stares are involved in a bonding interaction with the substrate states. We also show that the extra splitting of the 5p(3/2) orbitals arises from adsorbate-adsorbate interactions. It is observed that the spin-orbit interaction drastically alters the electronic, but not geometric, properties of the system.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Elektronische Eigenschaften (IFF-IEE)

Research Program(s):

1. Elektronische Struktur von Festkörpern, Oberflächen und Schichtsystemen (23.20.0)

Appears in the scientific report 2001
Notes: url
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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