Structural motifs, mixing and segregation effects in 38-atom binary clusters (Articolo in rivista)

Type
Label
  • Structural motifs, mixing and segregation effects in 38-atom binary clusters (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2897435 (literal)
Alternative label
  • Paz-Borbon L. O.; Johnston R. L.; Barcaro G.; Fortunelli A. (2008)
    Structural motifs, mixing and segregation effects in 38-atom binary clusters
    in The Journal of chemical physics; American Institute Of Physics (AIP), Melville (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Paz-Borbon L. O.; Johnston R. L.; Barcaro G.; Fortunelli A. (literal)
Pagina inizio
  • 134517 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 128 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 12 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR-IPCF, via G. Moruzzi 1, Pisa (literal)
Titolo
  • Structural motifs, mixing and segregation effects in 38-atom binary clusters (literal)
Abstract
  • Thirty eight-atom binary clusters composed of elements from groups 10 and 11 of the Periodic Table mixing a second-row with a third-row transition metal (TM) (i.e., clusters composed of the four pairs: Pd-Pt, Ag-Au, Pd-Au, and Ag-Pt) are studied through a combined empirical-potential (EP)/density functional (DF) method. A \"system comparison\" approach is adopted in order to analyze a wide diversity of structural motifs, and the energy competition among different structural motifs is studied at the DF level for these systems, mainly focusing on the composition 24-14 (the first number refers to the second-row TM atom) but also considering selected motifs with compositions 19-19 (of interest for investigating surface segregation effects) and 32-6 (also 14-24 and 6-32 for the Pd-Au pair). The results confirm the EP predictions about the stability of crystalline structures at this size for the Au-Pd pair but with decahedral or mixed fivefold-symmetric/closed-packed structures in close competition with fcc motifs for the Ag-Au or Ag-Pt and Pd-Pt pairs, respectively. Overall, the EP description is found to be reasonably accurate for the Pd-Pt and Au-Pd pairs, whereas it is less reliable for the Ag-Au and Ag-Pt pairs due to electronic structure (charge transfer or directionality) effects. The driving force to core-shell chemical ordering is put on a quantitative basis, and surface segregation of the most cohesive element into the core is confirmed, with the exception of the Ag-Au pair for which charge transfer effects favor the segregation of Au to the surface of the clusters. (literal)
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