http://www.cnr.it/ontology/cnr/individuo/prodotto/ID284249
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
- 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)
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- http://www.scopus.com/inward/record.url?eid=2-s2.0-84906271251&partnerID=q2rCbXpz (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
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- Note
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- [ 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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- Autore CNR
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