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Title:

A Priori Method for Propensity Rules for Inelastic Electron Tunneling Spectroscopy of Single-Molecule Conduction

Document type:
Zeitschriftenaufsatz
Author(s):
Gagliardi, A.; Solomon, G.C.; Pecchia, A.; Di Carlo, A.; Frauenheim, T.; Reimers, J.R.; Hush, N.S.
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 cou...     »
Keywords:
General formulation of transport theory, Other topics in electronic transport in condensed matter
Journal title:
Physical Review B, vol. 75, Issue 17, id. 174306 2007-05
Year:
2007
Year / month:
2007-05
Quarter:
2. Quartal
Month:
May
Language:
en
Fulltext / DOI:
doi:10.1103/PhysRevB.75.174306
WWW:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.174306
Publisher:
American Physical Society
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