2D vs. 3D titanium dioxide: Role of dispersion interactions (Articolo in rivista)

Type
Label
  • 2D vs. 3D titanium dioxide: Role of dispersion interactions (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2011.09.053 (literal)
Alternative label
  • Forrer D.; Vittadini A. (2011)
    2D vs. 3D titanium dioxide: Role of dispersion interactions
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Forrer D.; Vittadini A. (literal)
Pagina inizio
  • 72 (literal)
Pagina fine
  • 75 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0009261411011808 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 516 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 1-3 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto
  • pubblicazione schientifica (literal)
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1 : Univ Padova, Dipartimento Sci Chim, I-35131 Padova, Italy / 2 : CNR-ISTM, Sezione di Padova, Via Marzolo 1, I-35131 Padova, Italy (literal)
Titolo
  • 2D vs. 3D titanium dioxide: Role of dispersion interactions (literal)
Abstract
  • Dispersion-corrected DFT (DFT-D2 and DFT-D3) and van der Waals density functional (vdW-DF) calculations are performed on TiO(2), taking in consideration structures common in the nanoscale, viz. two-dimensional lepidocrocite-like (LL) sheets as well as the rutile, brookite, anatase, and B polymorphs. Dispersion effects, which are of marginal importance when comparing 'monolithic' polymorphs, are stronger when the comparison is extended to LL structures. We find that, on one hand, LL sheets are less stable than previously estimated; on the other, stacking interactions in LL multilayers, though significant, are rather weak. Overall, these findings explain the reluctance of LL-TiO(2) to form ordered stacks. (literal)
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