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  • Title: Density functional study of structural and electronic properties of small bimetallic silver-nickel clusters.
    Author: Harb M, Rabilloud F, Simon D.
    Journal: J Phys Chem A; 2007 Aug 16; 111(32):7726-31. PubMed ID: 17637046.
    Abstract:
    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.
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