%0 Journal Article
%A Clarke, S.
%A Bihlmayer, G.
%A Blügel, S.
%T Chemical effects in rare gas adsorption : FLAPW calculations for Ag(001) c (2x2)-Xe
%J Physical review / B
%V 63
%N 8
%@ 0163-1829
%C College Park, Md.
%I APS
%M PreJuSER-46745
%P 085416
%D 2001
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000167203500082
%R 10.1103/PhysRevB.63.085416
%U https://juser.fz-juelich.de/record/46745