Understanding the Helical Wrapping of Poly(3-hexylthiophene) on Carbon Nanotubes (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Understanding the Helical Wrapping of Poly(3-hexylthiophene) on Carbon Nanotubes (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp107370v (literal)

Alternative label

• Caddeo, Claudia; Melis, Claudio; Colombo, Luciano; Mattoni, Alessandro (2010)
  Understanding the Helical Wrapping of Poly(3-hexylthiophene) on Carbon Nanotubes
  in Journal of physical chemistry. C
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Caddeo, Claudia; Melis, Claudio; Colombo, Luciano; Mattoni, Alessandro (literal)

Pagina inizio

• 21109 (literal)

Pagina fine

• 21113 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://pubs.acs.org/doi/abs/10.1021/jp107370v (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 114 (literal)

Rivista

• Journal of physical chemistry. C (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Caddeo, Claudia; Melis, Claudio; Colombo, Luciano, Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, Ca, Italy. Caddeo, Claudia; Melis, Claudio; Colombo, Luciano; Mattoni, Alessandro, CNR, Ist Officina Mat, Unita SLACS, I-09042 Monserrato, Ca, Italy. (literal)

Titolo

• Understanding the Helical Wrapping of Poly(3-hexylthiophene) on Carbon Nanotubes (literal)

Abstract

• We studied poly(3-hexylthiophene) adhesion on single-walled carbon nanotubes via molecular dynamics simulations. We provide evidence that, in absence of the solvent, the polymer tends to unwrap and align to the nanotube. The helical organization in vacuo is metastable, and its lifetime is a function of the temperature and the polymer length. A kinetic model is here proposed according to which unwrapping is thermally activated with an energy barrier as small as 0.09 eV. Our results at room temperature reproduce the experimentally observed pseudohelical morphology of the polymer and confirm the role of the nanotube chirality. Furthermore, we provide evidence of a strong stabilization effect on the wrapped configuration because of neighboring polymer chains. (literal)

Prodotto di

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Autore CNR

• LUCIANO COLOMBO (Persona)
• ALESSANDRO MATTONI (Unità di personale interno)

Incoming links:

Autore CNR di

• ALESSANDRO MATTONI (Unità di personale interno)
• LUCIANO COLOMBO (Persona)

Prodotto

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of physical chemistry. C (Rivista)