Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters (Articolo in rivista)

Type
Label
  • Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c003949g (literal)
Alternative label
  • Rossi G., Anghinolfi L., Ferrando R., Nita F., Barcaro G., Fortunelli A. (2010)
    Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters
    in PCCP. Physical chemistry chemical physics (Print); The Royal Society of Chemistry, Cambridge (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rossi G., Anghinolfi L., Ferrando R., Nita F., Barcaro G., Fortunelli A. (literal)
Pagina inizio
  • 8564 (literal)
Pagina fine
  • 8570 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 12 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 7 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • IPCF-CNR, via G. Moruzzi 1, Pisa, I56124, Italy Dipartimento di Fisica, Universita` di Genova, Via Dodecaneso 33, 16146, Genova, Italy (literal)
Titolo
  • Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters (literal)
Abstract
  • The structures of Ni/MgO nanoparticles are studied by means of global optimization searches. The results from four different model potentials, sharing the same functional forms but different parametrizations, are reported and compared. Two parametrizations over four give qualitatively correct results, and one of them is also quantitatively satisfactory. The other models fail to explain some qualitative features observed in the experiments, such as the formation of hcp nanodots at small sizes or the transition to fcc structures at large sizes. The important features that an atomistic potential must present for the correct prediction of Ni cluster structures are discussed and generalized. (literal)
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