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

作者:Gagliardi Alessio*; Solomon Gemma C; Pecchia Alessandro; Frauenheim Thomas; Di Carlo Aldo; Hush Noel S; Reimers Jeffrey R
来源:Physical Review B, 2007, 75(17): 174306.
DOI:10.1103/PhysRevB.75.174306

摘要

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.