Simulation of vacancy diffusion in a silver nanocluster (Articolo in rivista)

Type
Label
  • Simulation of vacancy diffusion in a silver nanocluster (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2010.08.076 (literal)
Alternative label
  • Taherkhani F., Negreiros F. R., Parsafar G., Fortunelli A. (2010)
    Simulation of vacancy diffusion in a silver nanocluster
    in Chemical physics letters (Print); elsevier, new-york (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Taherkhani F., Negreiros F. R., Parsafar G., Fortunelli A. (literal)
Pagina inizio
  • 312 (literal)
Pagina fine
  • 316 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 498 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per i Processi Chimico-Fisici (IPCF) del CNR, Via Giuseppe Moruzzi 1, I-56124 Pisa, Italy Department of Chemistry, Sharif University of Technology, Tehran, Iran (literal)
Titolo
  • Simulation of vacancy diffusion in a silver nanocluster (literal)
Abstract
  • The formation and diffusion of a vacancy in a silver nanocluster are studied via a combination of firstprinciples and statistical mechanics simulations. A 38-atom truncated-octahedral (TO) arrangement and its homologue with 37 Ag atoms and one vacancy are considered, and density-functional calculations are performed to derive the energies of the local minima and the energy barriers connecting them. These data are then used as an input for a study of the system dynamics via a kinetic Monte Carlo algorithm, evaluating site occupancies, diffusion coefficient and equilibration time. It is found that vacancy formation and diffusion represents a viable path for atom–atom exchange in these conditions. (literal)
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