A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction (Articolo in rivista)

Type
Label
  • A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.75.174306 (literal)
Alternative label
  • Alessio Gagliardi (1,2); Gemma C. Solomon (3,6); Alessandro Pecchia (4); Thomas Frauenheim (1); Aldo Di Carlo (4); Noel S. Hush (5,6); Jeffrey R. Reimers (6) (2007)
    A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Alessio Gagliardi (1,2); Gemma C. Solomon (3,6); Alessandro Pecchia (4); Thomas Frauenheim (1); Aldo Di Carlo (4); Noel S. Hush (5,6); Jeffrey R. Reimers (6) (literal)
Pagina inizio
  • 174306 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 75 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1) Bremen Center for Computational Materials Science, University of Bremen, D-28359, Germany 2) PaSCO Graduate School, University of Paderborn, D-33098 Paderborn, Germany 3) Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA 4) CNR-INFM Dep. of Electronics Engineering, University of Rome \"Tor Vergata,\" Via del Politecnico 1, 00133, Italy 5) School of Molecular and Microbial Biosciences, The University of Sydney, Sydney, New South Wales 2006, Australia 6) School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia (literal)
Titolo
  • A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction (literal)
Abstract
  • An a priori computational method for determining intensities in inelastic electron tunneling spectroscopy (IETS) is developed that allows simple, chemically intuitive propensity rules to be obtained for arbitrary applications. The molecule is shown to scatter charges between quite specific eigenchannels of lead-coupling-weighted molecular density of states. This allows mode-specific scattering sites to be identified within the molecule, indicating how external chemical or other perturbations could be used to control IETS intensities. (literal)
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