Troisi, Alessandro and Ratner, Mark A. (2006) Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra. NANO LETTERS, 6 (8). pp. 1784-1788. doi:10.1021/nl0609394

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Abstract

We develop a series of propensity rules for interpreting inelastic electron tunneling (IET) spectra of single-molecule transport junctions. IETS has no selection rules, such as those seen in optical, infrared, and Raman spectra, because IETS features arise not from the field-dipole interaction characterizing these other spectroscopies but from vibronic modification of the electronic levels. Expansion of the Landauer-Imry formula in Taylor series in molecular normal coordinates gives a convenient, accurate perturbation-type formula for calculating both frequency and intensity of the IETS spectrum. Expansion in a Dyson-like form permits derivation of propensity rules, both symmetry-based and pathway-deduced, allowing correlation of structure and coupling geometry with the IETS spectrum. These propensity rules work very well for the calculated spectrum of five typical molecular bridges.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry T Technology T Technology > TA Engineering (General). Civil engineering (General)
Journal or Publication Title:	NANO LETTERS
Publisher:	AMER CHEMICAL SOC
ISSN:	1530-6984
Official Date:	9 August 2006
Dates:	Date Event 9 August 2006 UNSPECIFIED
Volume:	6
Number:	8
Number of Pages:	5
Page Range:	pp. 1784-1788
DOI:	10.1021/nl0609394
Publication Status:	Published

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