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Issue 3, 2019
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Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au–C links

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Abstract

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes. The molecules are polyphenyls (with 1 to 4 benzene units) bonded to Au via highly conducting direct Au–C bonds. The short molecule shows near resonant elastic transmission, with a crossover to tunneling for the longer backbones. The calculated inelastic spectra exhibit dips in the IETS signal of the short molecule and peaks for the longer molecules. We characterize the symmetry of vibrational modes and scattering states and discuss the changes with increasing length, where the inelastic signal of different modes can be amplified, quenched or present a crossover as more benzene units are added to the molecular backbone. This analysis rationalizes the observed trends as a function of molecular length and illustrates the role of electronic and vibrational properties on Au–C bonded molecular junctions.

Graphical abstract: Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au–C links

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Supplementary files

Article information


Submitted
09 Oct 2018
Accepted
04 Dec 2018
First published
08 Jan 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 1564-1571
Article type
Paper

Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au–C links

E. Montes, G. Foti and H. Vázquez, Phys. Chem. Chem. Phys., 2019, 21, 1564
DOI: 10.1039/C8CP06290K

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