Density functional study of structural and electronic properties of small bimetallic silver-nickel clusters.
Theoretical study on the structure and electronic properties of small AgmNip (m + p < or = 6) clusters has been carried out in the framework of density functional theory. Structural features, cohesive energies, vertical ionization potentials, and charge transfers are evaluated for each Ag/Ni ratio. In all the AgmNip clusters, the nickel atoms are brought together, yielding a maximum of Ni-Ni bonds, and the silver atoms are located around a Ni core with a maximum of Ag-Ni bonds. The ionization potential and the highest occupied molecular orbital shape are directly related to the two- or three-dimensional character of the cluster's geometry. A very low electronic charge transfer from Ni to Ag is found, and the magnetic moment is located on Ni atoms but with a low spin polarization on silver in the Ni-rich clusters.
Harb
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Université Lyon 1, CNRS, LASIM UMR 5579, bât A. Kastler, 43 boulevard du 11 novembre 1918, F-69622 Villeurbanne, France.
Rabilloud
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Simon
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