Concavity Effects on the Optical Properties of Aromatic Hydrocarbons (Articolo in rivista)

Type
Label
  • Concavity Effects on the Optical Properties of Aromatic Hydrocarbons (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp4036259 (literal)
Alternative label
  • Cocchi C. [ 1 ] ; Prezzi D. [ 1 ] ; Ruini A. [ 1,2 ] ; Caldas M. J. [ 3 ] ; Fasolino A. [ 4 ] ; Molinari E. [ 1,2 ] (2013)
    Concavity Effects on the Optical Properties of Aromatic Hydrocarbons
    in Journal of physical chemistry. C; AMER CHEMICAL SOC, WASHINGTON (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cocchi C. [ 1 ] ; Prezzi D. [ 1 ] ; Ruini A. [ 1,2 ] ; Caldas M. J. [ 3 ] ; Fasolino A. [ 4 ] ; Molinari E. [ 1,2 ] (literal)
Pagina inizio
  • 12909 (literal)
Pagina fine
  • 12915 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 117 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [ 1 ] CNR, Ist Nanosci, Ctr S3, I-41125 Modena, Italy [ 2 ] Univ Modena & Reggio Emilia, Dipartimento Sci Fis Informat & Matemat, I-41125 Modena, Italy [ 3 ] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil [ 4 ] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands (literal)
Titolo
  • Concavity Effects on the Optical Properties of Aromatic Hydrocarbons (literal)
Abstract
  • We study the modifications on the ground and excited state properties of polycydic aromatic hydrocarbons (PAHs), induced by the variation of concavity and pi-connectivity. Inspired by experimentally feasible systems, we study three series of PAHs, from H-saturated graphene flakes to geodesic buckybowls, related to the formation of fullerene C-60 and C-50-carbon nanotube caps. Working within the framework of quantum chemistry semiempirical methods AM1 and ZINDO/S, we find that the interplay between concavity and pi-connectivity shifts the bright optical lines to higher energies and introduces symmetry-forbidden dark excitations at low energy. A generally good agreement with the available experimental data supports our results, which can be viewed as the basis for designing optical properties of novel curved aromatic molecules (literal)
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