A first-principles theory of magneto-X-ray effects

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Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations

Atomic configurations of Pd substituents on the Au(1 1 1) and Au(1 0 0) surfaces are investigated by density functional periodic calculations, including relaxation effects. Pd atoms are found to form second neighbor ensembles on PdAu(1 1 1) and PdAu(1 0 0). The effects of alloying on the d-bands of the neighboring Au atoms are negligible. These special ensembles are of interest in the field of heterogeneous catalysis because of their ability to confine reactants in a small region. \ua9 2008 Elsevier B.V. All rights reserved

Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces

The interaction of atomic Pd, Rh, Ir and Pt with the Au(1 1 1) and Au(1 0 0) surfaces is studied by ab-initio density functional calculations within the generalized gradient approximation (GGA). For the two surfaces, we have determined the preferred adsorption sites, the adsorption structures, spin-projected density of states and local magnetic moments, including relaxation effects. This study allows some common features to be seen, in particular in the adsorption energies and geometries for both surfaces and some significant differences such as the considerable broadening of the impurity atom bandwidth on the Au(1 0 0) surface. The origin of these differences is explained by an analysis of the electronic structures of both surfaces. \ua9 2007 Elsevier B.V. All rights reserved