Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport (Articolo in rivista)

Type
Label
  • Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport (Articolo in rivista) (literal)
Anno
  • 2002-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.65.045104 (literal)
Alternative label
  • R. Di Felice, A. Calzolari, E. Molinari, and A. Garbesi (2002)
    Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport
    in Physical review. B, Condensed matter and materials physics; The American Physical Society, College Park, MD 20740-3844 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • R. Di Felice, A. Calzolari, E. Molinari, and A. Garbesi (literal)
Pagina inizio
  • 045104 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 64 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Modena, Ist Nazl Fis Mat, I-41100 Modena, Italy Univ Modena, Dipartimento Fis, I-41100 Modena, Italy CNR, ISOF, Area Ric, I-40129 Bologna, Italy (literal)
Titolo
  • Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport (literal)
Abstract
  • Several assemblies of guanine molecules are investigated by means of first-principles calculations. Such structures include stacked and hydrogen-bonded dimers, as well as vertical columns and planar ribbons, respectively, obtained by periodically replicating the dimers. Our results are in good agreement with experimental data for isolated molecules, isolated dimers, and periodic ribbons. For stacked dimers and columns, the stability is affected by the relative charge distribution of the pi orbitals in adjacent guanine molecules. pi-pi coupling in some stacked columns induces dispersive energy bands, while no dispersion is identified in the planar ribbons along the connections of hydrogen bonds. The implications for different materials comprised of guanine aggregates are discussed. The band structure of dispersive configurations may justify a contribution of band transport (Bloch type) in the conduction mechanism of deoxyguanosine fibres, while in DNA-like configurations band transport should be negligible. (literal)
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