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Taming Quantum Interference in Single Molecule Junctions: Induction and Resonance is Key

Abstract

We have joined two fundamental concepts of organic chemistry to provide a deep, yet intuitive, understanding of how side groups influence destructive quantum interference (DQI) in the transport through conjugated molecules. Using density functional theory combined with non-equilibrium Greens function techniques, and employing tight-binding models in which all the π-system is considered, we elucidate the separate roles of bond-resonance and induction in tuning DQI. We show that the position of the anti-resonances produced by DQI is sensitive to the number of side groups, but not in a simple additive way. Instead, addition of multiple groups results in a weaker overall contribution per group, and this can be understood using a straight forward graphical analysis. Furthermore, we show that additional fine tuning of DQI is possible via attachment of a chain of atoms to a second site around the ring. DQI is controlled by modifying the length of the chain, thus providing exquisite control over the anti-resonance position. This insight provides chemists with a large number of options to tune DQI for unprecedented device optimization.

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Article information


Submitted
26 Nov 2019
Accepted
30 Jan 2020
First published
31 Jan 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Taming Quantum Interference in Single Molecule Junctions: Induction and Resonance is Key

L. A. Zotti and E. Leary, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP06384F

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