Optoelectronic properties of (ZnO)60 isomers (Articolo in rivista)

Type
Label
  • Optoelectronic properties of (ZnO)60 isomers (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/C2CP42037F (literal)
Alternative label
  • Claudia Caddeo (ab), Giuliano Malloci (b), Filippo De Angelis (c) , Luciano Colombo (a) , Alessandro Mattoni (b) (2012)
    Optoelectronic properties of (ZnO)60 isomers
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Claudia Caddeo (ab), Giuliano Malloci (b), Filippo De Angelis (c) , Luciano Colombo (a) , Alessandro Mattoni (b) (literal)
Pagina inizio
  • 14293 (literal)
Pagina fine
  • 14298 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP42037F (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 14 (literal)
Rivista
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  • 6 (literal)
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  • 41 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • a. Dipartimento di Fisica Universita` di Cagliari, Cittadella Universitaria, I-09042 Monserrato (Ca), Italy. b. Istituto Officina dei Materiali del CNR, Unita` SLACS Cagliari, Cittadella Universitaria, I-09042 Monserrato (Ca), Italy c. Istituto di Scienze e Tecnologie Molecolari del CNR, Computational Laboratory for Hybrid and Organic Photovoltaics, Via Elce di Sotto 8, 06123 Perugia, Italy (literal)
Titolo
  • Optoelectronic properties of (ZnO)60 isomers (literal)
Abstract
  • We studied the optoelectronic properties of six possible structures of the (ZnO)60 cluster using density functional theory (DFT). Vertical ionization energies and electron affinities are calculated through total energy differences, while the optical absorption spectra are obtained by using hybrid time-dependent DFT. The (ZnO)60 cluster has been proven to be particularly stable and it is of potential interest for future applications in nanoelectronics, but its ground-state configuration has been unknown to date. Since the relative stability inferred from total energy calculations suffers from a strong dependence on the computational scheme adopted, we combined it with optical spectroscopy to identify the most abundant geometrical structure of this cluster. The calculated optical spectra are different for each isomer and they could be thus used in comparison with experimental data to explain the ground state of (ZnO)60. (literal)
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