Chemical effects in rare gas adsorption: FLAPW calculations for Ag(001)c(2x 2)-Xe - art. no. 085416

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-p otential linearized augmented plane-wave method. Adsorption in the on-top s ite 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 charg e density associated with the Xe 5p states clearly shows that these stares are involved in a bonding interaction with the substrate states. We also sh ow that the extra splitting of the 5p(3/2) orbitals arises from adsorbate-a dsorbate interactions. It is observed that the spin-orbit interaction drast ically alters the electronic, but not geometric, properties of the system.