Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania (Articolo in rivista)

Type
Label
  • Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp910302w (literal)
Alternative label
  • Melis, Claudio; Mattoni, Alessandro; Colombo, Luciano (2010)
    Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Melis, Claudio; Mattoni, Alessandro; Colombo, Luciano (literal)
Pagina inizio
  • 3401 (literal)
Pagina fine
  • 3406 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp910302w (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 114 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, Ca, Italy; Ist Officina Mat CNR IOM Unita SLACS, I-09042 Monserrato, Ca, Italy. (literal)
Titolo
  • Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania (literal)
Abstract
  • We studied the adhesion of poly(3-hexylthiophene) on a nanostructured titanic surface in vacuo by means of model potential molecular dynamics. We generated large-scale atomistic models of nanostructured titania surfaces {[}consisting of spherical nanocaps on top of a (110) rutile surface] and we studied the adhesion of an oligothiophene as a function of local curvature and roughness. In the limit of a perfect planar Surface, the maximum adhesion energy is calculated to be as large as 0.6 eV/monomer, and it corresponds to the oligothiophene oriented along the {[}(1) over bar 10] direction of the surface. Deformations of the polymer are observed due to incommensurability between the titanic and the polymer lattice parameters. When the surface is nanostructured, adhesion of the polymer is affected by the local morphology and it nonmonotonic dependence on the surface curvature is observed. The atomistic results are explained by a simple continuum model that includes the strain energy of the polymer and its electrostatic interaction with the local surface charge. (literal)
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