Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach (Articolo in rivista)

Type
Label
  • Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp502065c (literal)
Alternative label
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele (2014)
    Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach
    in The journal of physical chemistry. B
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele (literal)
Pagina inizio
  • 4976 (literal)
Pagina fine
  • 4981 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 118 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 18 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Superiore di Pisa; University of Pisa; CNR UOS Pisa (literal)
Titolo
  • Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach (literal)
Abstract
  • A homemade program called FOXY has been used for the theoretical investigation on the conducting properties of two diarylethene based molecules, which, according to recent literature data, can act as photoswitches. FOXY uses a simplified method relying on NEGF theory coupled to DFT calculations and using a suitable electric field to mimic the bias voltage, together with a simple representation of the electrodes. The results confirm the experimental findings and are rationalized by analyzing the space extension of the pertinent molecular orbitals in the ON and OFF electronic states and confirm the FOXY program as a cheap and reliable code to be used in the field of molecular electronics. (literal)
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