Ligand Protected Gold Alloy Clusters as Superatoms

Michael Walter ()
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Michael Walter: Albert-Ludwigs-Universität Freiburg, Freiburger Materialforschungszentrum

A chapter in High Performance Computing in Science and Engineering '10, 2011, pp 29-41 from Springer

Abstract: 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.

Keywords: High Occupied Molecular Orbital; Fermi Energy; Lower Unoccupied Molecular Orbital; Gold Cluster; Delocalized Electron (search for similar items in EconPapers)
Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-15748-6_3

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DOI: 10.1007/978-3-642-15748-6_3

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