A magic Pd-Ag Binary Cluster on the Fs-defected MgO(100) Surface (Articolo in rivista)

Type
Label
  • A magic Pd-Ag Binary Cluster on the Fs-defected MgO(100) Surface (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp072263m (literal)
Alternative label
  • Barcaro G., Fortunelli A. (2007)
    A magic Pd-Ag Binary Cluster on the Fs-defected MgO(100) Surface
    in Journal of physical chemistry. C; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barcaro G., Fortunelli A. (literal)
Pagina inizio
  • 11384 (literal)
Pagina fine
  • 11389 (literal)
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  • 111 (literal)
Rivista
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  • 6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • IPCF-CNR (literal)
Titolo
  • A magic Pd-Ag Binary Cluster on the Fs-defected MgO(100) Surface (literal)
Abstract
  • The structure of Pd1AgN clusters (N ) 1-8), both in the gas-phase and adsorbed on an Fs-center of an MgO(100) terrace, is investigated via a density-functional basin-hopping (DF-BH) approach. A structural transition from planar to noncrystalline 5-fold symmetric configurations is found for both free and adsorbed clusters in this size range. The Pd-Ag clusters are highly fluxional. In addition, Pd1Ag6 is found to be a magic cluster, exhibiting a large HOMO-LUMO gap (both in the gas-phase and adsorbed on the defect) and a peculiar structural stability (when adsorbed on the defect). To our knowledge, this is the first example of a magic metal cluster on an oxide surface. This is rationalized in terms of an electronic shell-closure, involving also the electrons trapped in the oxygen vacancy, coupled with a good adhesion to the defected surface. The low-energy Pd1Ag6 isomers (with excitation energies around 0.1-0.3 eV) adsorbed on the Fs-center also exhibit a large HOMO-LUMO gap. (literal)
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