Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems (Articolo in rivista)

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  • Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.1898223 (literal)
Alternative label
  • Rapallo A.; Rossi G.; Ferrando R.; Fortunelli A.; Curley B. C.; Lloyd L. D.; Tarbuck G. M.; Johnston R. L. (2005)
    Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems
    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
  • Rapallo A.; Rossi G.; Ferrando R.; Fortunelli A.; Curley B. C.; Lloyd L. D.; Tarbuck G. M.; Johnston R. L. (literal)
Pagina inizio
  • 194308 (literal)
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  • 113 citations up to 31/12/2011 (literal)
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  • 122 (literal)
Rivista
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  • 13 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • IPCF-CNR, Molecular Modeling Lab, Via G. Moruzzi 1, 56124, Pisa, Italy (literal)
Titolo
  • Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems (literal)
Abstract
  • A genetic algorithm approach is applied to the optimization of the potential energy of a wide range of binary metallic nanoclusters, Ag-Cu, Ag-Ni, Au-Cu, Ag-Pd, Ag-Au, and Pd-Pt, modeled by a semiempirical potential. The aim of this work is to single out the driving forces that make different structural motifs the most favorable at different sizes and chemical compositions. Paper I is devoted to the analysis of size-mismatched systems, namely, Ag-Cu, Ag-Ni, and Au-Cu clusters. In Ag-Cu and Ag-Ni clusters, the large size mismatch and the tendency of Ag to segregate at the surface of Cu and Ni lead to the location of core-shell polyicosahedral minimum structures. Particularly stable polyicosahedral clusters are located at size N=34 (at the composition with 27 Ag atoms) and N=38 (at the composition with 32 and 30 Ag atoms). In Ag-Ni clusters, Ag(32)Ni(13) is also shown to be a good energetic configuration. For Au-Cu clusters, these core-shell polyicosahedra are le, ss common, because size mismatch is not reinforced by a strong tendency to segregation of Au at the surface of Cu, and Au atoms are not well accommodated upon the strained polyicosahedral surface. (literal)
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