[Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study (Articolo in rivista)

Type
Label
  • [Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s00214-012-1166-2 (literal)
Alternative label
  • Avanzini F, Casarin M, Forrer D, Pandolfo L, Sambi M, Vittadini A (2012)
    [Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study
    in Theoretical Chemistry accounts (Print); SPRINGER, 233 SPRING ST, NEW YORK, NY 10013 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Avanzini F, Casarin M, Forrer D, Pandolfo L, Sambi M, Vittadini A (literal)
Pagina inizio
  • 1166 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 131 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Padua, Dipartimento Sci Chim DiSC, Padua, Italy, ISTM CNR, Ist Sci & Tecnol Mol, I-35131 Padua, Italy (literal)
Titolo
  • [Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study (literal)
Abstract
  • Experimental and theoretical results pertaining to [Zn-10(mu(4)-S)(mu(3)-S)(6)(Py)(9)(SO4)(3)], a possible molecular model of ZnS S-terminated polar surfaces, as well as a potential source of strictly monodispersed ZnS quantum dots, are presented and discussed. The results of density functional theory (DFT) calculations provided a rationale for the peculiar arrangement of [Zn-10(mu(4)-S)(mu(3)-S)(6)(Py)(9)(SO4)(3)] clusters in the solid state, contemporarily indicating the unsuitability of the isolated species to mimic whatever (polar or non-polar) ZnS surface. Despite the fact that such a failure is further confirmed by time-dependent DFT and UV-Vis diffuse reflectance spectroscopy, the combined use of theoretical outcomes, DRIFT measurements, and literature data pertaining to the surface chemical properties of ZnS (Hertl in Langmuir 4:594, 1988) ultimately testifies that [Zn-10(mu(4)-S)(mu(3)-S)(6)(Py)(9)(SO4)(3)] is perfectly suited to model the interaction of pyridine molecules with ZnS surface Lewis acid sites. The herein reported theoretical results are expected to be a useful reference for the interpretation of chemisorption experiments of Py-based Lewis bases on single crystal ZnS surfaces. (literal)
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