Theoretical study of a molecular junction with asymmetric current/voltage characteristic\", Chem. Phys. Lett. 549 (2012) 1 (Articolo in rivista)

Type
Label
  • Theoretical study of a molecular junction with asymmetric current/voltage characteristic\", Chem. Phys. Lett. 549 (2012) 1 (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2012.08.077 (literal)
Alternative label
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele (2012)
    Theoretical study of a molecular junction with asymmetric current/voltage characteristic", Chem. Phys. Lett. 549 (2012) 1
    in Chemical physics letters (Print); Elsevier B.V., Amsterdam (Belgio)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele (literal)
Pagina inizio
  • 1 (literal)
Pagina fine
  • 5 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 549 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Superiore, Piazza dei Cavalieri, I-56126 Pisa, Italy; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy; Istituto di Chimica dei Composti OrganoMetallici del CNR UOS di Pisa, Area della Ricerca di Pisa, Via G. Moruzzi 1, I-56122 Pisa, Italy (literal)
Titolo
  • Theoretical study of a molecular junction with asymmetric current/voltage characteristic\", Chem. Phys. Lett. 549 (2012) 1 (literal)
Abstract
  • We report on the calculation of the I/V characteristic curve of a molecular species with an extended ? system, which has been shown to behave as a single molecule diode. We have applied a computational method based on the Non-Equilibrium Green Function with a simplified treatment of the molecule-lead interaction that has been taken proportional to the projection of the orbitals onto specific terminal molecular fragments. We are able to fit the experimental data and to give an interpretation at the molecular level in terms of energy shift and mixing of the frontier orbitals around the Fermi level. (literal)
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