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Ligand Protected Gold Alloy Clusters as Superatoms

In: High Performance Computing in Science and Engineering '10

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  • Michael Walter

    (Albert-Ludwigs-Universität Freiburg, Freiburger Materialforschungszentrum)

Abstract

Density functional study of the experimentally observed ligand-protected gold alloy clusters reveal the same stabilization mechanism as in ligand protected pure AuN: the delocalized s-electron subsystem of a high symmetry metal core exhibits a shell closing. On the basis of this observation it is predicted that the substitution of a single Au atom in the well-known Au25(SR)18 compound with Pd, Ag, and Cd will produce stable clusters resulting in a method to tune redox properties in such a nanoscale building block. Similar shell closings are shown to stabilize the cores of experimentally known carbonyl protected nickel-gold and nickel-silver clusters. These species can be understood as structurally as well as electronically separated, weakly interacting gold/silver and nickel-carbonyl subsystems.

Suggested Citation

  • Michael Walter, 2011. "Ligand Protected Gold Alloy Clusters as Superatoms," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '10, pages 29-41, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-15748-6_3
    DOI: 10.1007/978-3-642-15748-6_3
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