Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista)

Type
Label
  • Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Ferretti Alessandro , Santoro Fabrizio (2007)
    Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study
    in Surface science
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ferretti Alessandro , Santoro Fabrizio (literal)
Pagina inizio
  • 255 (literal)
Pagina fine
  • 261 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 601 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per i Processi Chimico-Fisici del CNR (literal)
Titolo
  • Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (literal)
Abstract
  • We have investigated the adsorption of silane and silyl radicals onto a Pd(100) surface. The solid metal has been modelled by a 24-atom-2-layer Pd cluster. Density Functional Theory calculations have been performed for the different species approaching the surface, adopting the hybrid B3LYP functional. It is found that all species, in the hollow position, dissociate up to SiH, which is then stable in this position. Dissociated hydrogen atoms are chemisorbed onto the surface in distinct bridge positions. Dissociation mechanism is studied through computation of selected sections of the potential energy surface (literal)
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