Self-Assembling of Poly(3-hexylthiophene) (Articolo in rivista)

Type
Label
  • Self-Assembling of Poly(3-hexylthiophene) (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp109175b (literal)
Alternative label
  • Melis, C (Melis, Claudio)1,2; Colombo, L (Colombo, Luciano)1,2; Mattoni, A (Mattoni, Alessandro)2 (2011)
    Self-Assembling of Poly(3-hexylthiophene)
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Melis, C (Melis, Claudio)1,2; Colombo, L (Colombo, Luciano)1,2; Mattoni, A (Mattoni, Alessandro)2 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, Ca, Italy 2. CNR, Ist Officina Mat, Unita SLACS, I-09042 Monserrato, Ca, Italy (literal)
Titolo
  • Self-Assembling of Poly(3-hexylthiophene) (literal)
Abstract
  • We study the assembling of P3HT chains in vacuo by means of a combination of first-principles density functional theory and model potential molecular dynamics. We find that, in the absence of any external constraints, the pi-pi interchain interaction between thiophenes is the major driving force for the assembling. Single chains stack in a staggered geometry giving rise to the formation of two-dimensional hydrophobic foils. These, in turn, assemble into a zigzag bulk polymer structure in agreement with experimental findings. Finally, in the presence of some external constraint (like a substrate), when the alignment of single chains is favored instead of the stacking, a different bulk structure is possible where thiophene rings are aligned. (literal)
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