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000046745 084__ $$2WoS$$aPhysics, Condensed Matter
000046745 1001_ $$0P:(DE-Juel1)VDB239$$aClarke, S.$$b0$$uFZJ
000046745 245__ $$aChemical effects in rare gas adsorption : FLAPW calculations for Ag(001) c (2x2)-Xe
000046745 260__ $$aCollege Park, Md.$$bAPS$$c2001
000046745 300__ $$a085416
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000046745 520__ $$aIn 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.
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000046745 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b1$$uFZJ
000046745 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
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