Electronic Structure of Self-Assembled Monolayers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling (Articolo in rivista)

Type
Label
  • Electronic Structure of Self-Assembled Monolayers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp506425c (literal)
Alternative label
  • F. C. D. A. Lima [1], A. Calzolari [2], M. J. Caldas [1], Rodrigo M. Iost [3], Frank N. Crespilho [3], and Helena M. Petrilli [1] (2014)
    Electronic Structure of Self-Assembled Monolayers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • F. C. D. A. Lima [1], A. Calzolari [2], M. J. Caldas [1], Rodrigo M. Iost [3], Frank N. Crespilho [3], and Helena M. Petrilli [1] (literal)
Pagina inizio
  • 23111 (literal)
Pagina fine
  • 23116 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 118 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [1] Departamento de Física dos Materiais e Mecânica, Instituto de Física, Universidade de São Paulo, 05508-090 São Paulo, SP, Brazil [2] CNR-NANO Istituto Nanoscienze S3 National Center, I-41125 Modena, Italy [3] Instituto de Química de São Carlos, Universidade de São Paulo, 13560-970 São Carlos, SP, Brazil (literal)
Titolo
  • Electronic Structure of Self-Assembled Monolayers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling (literal)
Abstract
  • The electron transfer mechanism for the prototypical system ferrocenoyl-glycylcystamine (Fc-Gly-CSA) on Au(111) is investigated within the framework of density functional theory. Different Fc-Gly-CSA/Au systems, including the explicit methanol solvent and sodium perchlorate counterion, are studied. As seen from the partial density of states, electronic contributions close to the Fermi energy are found to derive only from the ferrocene units and gold atoms, while the contributions from electronic states located on the molecular spacers (Gly-CSA) are detected at lower energies, with or without the effects of the environment. These results strongly indicate a direct ferrocene-to-gold tunneling as the electron transfer mechanism across the interface. (literal)
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