Charge transfer rates at a bio-inorganic interface (Articolo in rivista)

Type
Label
  • Charge transfer rates at a bio-inorganic interface (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp507346a (literal)
Alternative label
  • Sun W.[ 1 ] ; Ferretti A.[ 1 ]; Varsano D.[ 1 ]; Brancolini G.[ 1 ]; Corni S.[ 1 ]; Di Felice R.[ 1,2 ] (2014)
    Charge transfer rates at a bio-inorganic interface
    in Journal of physical chemistry. C. (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sun W.[ 1 ] ; Ferretti A.[ 1 ]; Varsano D.[ 1 ]; Brancolini G.[ 1 ]; Corni S.[ 1 ]; Di Felice R.[ 1,2 ] (literal)
Pagina inizio
  • 18820 (literal)
Pagina fine
  • 18828 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84906271251&partnerID=q2rCbXpz (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 118 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 32 (literal)
Note
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [ 1 ] CNR Inst Nanosci, Ctr S3, I-41125 Modena, Italy [ 2 ] Univ So Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA (literal)
Titolo
  • Charge transfer rates at a bio-inorganic interface (literal)
Abstract
  • We have investigated the role of molecular bridges in determining the electronic structure and transfer rates at interfaces in which natural or expanded guanine is attached through a thiol bond to a Au(111) surface as a model for charge injection at the DNA@Au interface. Our study is based on van der Waals-corrected ab initio density functional theory calculations. We have considered two linkers with different length and chemistry. We find that the shorter linker allows for a larger electronic coupling between the metal and the guanine, with a modulation of 3 orders of magnitude. The aromatic size expansion of guanine further enhances the electronic coupling by a factor of 2. Our findings demonstrate that even in the case of potentially through-bond charge transfer, the donor-acceptor distance regulates the electronic coupling. Furthermore, we establish a procedure for computing the donor-acceptor coupling between delocalized metal states and localized molecular states. © 2014 American Chemical Society. (literal)
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