http://www.cnr.it/ontology/cnr/individuo/prodotto/ID178825
Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (Articolo in rivista)
- Type
- Label
- Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1063/1.1602057 (literal)
- Alternative label
Piccinin, Simone; Selloni, Annabella; Scandolo, Sandro; Car, Roberto; Scoles; Giacinto (2003)
Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study
in The Journal of chemical physics
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Piccinin, Simone; Selloni, Annabella; Scandolo, Sandro; Car, Roberto; Scoles; Giacinto (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Department of Chemistry, Princeton University, Princeton, New Jersey 08540 (literal)
- Titolo
- Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (literal)
- Abstract
- We have studied the electronic properties of conjugated and saturated dithiol molecules sandwiched
between two Au~111! electrodes using first principles density functional calculations with a slab
geometry. Relaxation of the molecule/surface adsorption geometry as well as the extended character
of the metal electrode states are fully taken into account by our approach. Investigated quantities
include the alignment of molecular energy levels with the Fermi energy (EF) of the metal, the
charge transfer and electrostatic potential profile, and the local density of electronic states ~LDOS!
at EF . The behavior of the LDOS for benzene-, dibenzene-, and xylyl-dithiol molecules is
analyzed and compared with that of alkane-dithiols of various lengths (literal)
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- Autore CNR
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