TY  - JOUR
AU  - Clarke, S.
AU  - Bihlmayer, G.
AU  - Blügel, S.
TI  - Chemical effects in rare gas adsorption : FLAPW calculations for Ag(001) c (2x2)-Xe
JO  - Physical review / B
VL  - 63
IS  - 8
SN  - 0163-1829
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-46745
SP  - 085416
PY  - 2001
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000167203500082
DO  - DOI:10.1103/PhysRevB.63.085416
UR  - https://juser.fz-juelich.de/record/46745
ER  -