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.

Gagliardi, A., Solomon, G.c., Pecchia, A., Frauenheim, T., DI CARLO, A., Hush, N.s., et al. (2007). A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 75(17) [10.1103/PhysRevB.75.174306].

A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction

DI CARLO, ALDO;
2007-01-01

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.
2007
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore ING-INF/01 - ELETTRONICA
English
Con Impact Factor ISI
transport junctions; spectra
Gagliardi, A., Solomon, G.c., Pecchia, A., Frauenheim, T., DI CARLO, A., Hush, N.s., et al. (2007). A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 75(17) [10.1103/PhysRevB.75.174306].
Gagliardi, A; Solomon, Gc; Pecchia, A; Frauenheim, T; DI CARLO, A; Hush, Ns; Reimers, Jr
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/6140
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