Publikation: Influence of vibrations on electron transport through nanoscale contacts
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Datum
2013
Autor:innen
Viljas, Janne K.
Weigend, Florian
Schön, Gerd
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physica status solidi (b). 2013, 250(11), pp. 2468-2480. ISSN 0370-1972. eISSN 1521-3951. Available under: doi: 10.1002/pssb.201350212
Zusammenfassung
In this paper, we present a novel semi-analytical approach to calculate first-order electron–vibration (EV) coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn–Sham operator with respect to nuclear displacements with coupled-perturbed Kohn–Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate EV coupling constants.We apply our approach to describe inelastic electron tunneling (IET) spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octanedithiol and octanediamine single-molecule junctions, we discuss the influence of the anchoring group and mechanical stretching on the IET spectra.
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530 Physik
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density functional theory, electron-vibration interaction, molecular electronics, quantum transport
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BÜRKLE, Marius, Janne K. VILJAS, Thomas J. HELLMUTH, Elke SCHEER, Florian WEIGEND, Gerd SCHÖN, Fabian PAULY, 2013. Influence of vibrations on electron transport through nanoscale contacts. In: physica status solidi (b). 2013, 250(11), pp. 2468-2480. ISSN 0370-1972. eISSN 1521-3951. Available under: doi: 10.1002/pssb.201350212BibTex
@article{Burkle2013Influ-24924,
year={2013},
doi={10.1002/pssb.201350212},
title={Influence of vibrations on electron transport through nanoscale contacts},
number={11},
volume={250},
issn={0370-1972},
journal={physica status solidi (b)},
pages={2468--2480},
author={Bürkle, Marius and Viljas, Janne K. and Hellmuth, Thomas J. and Scheer, Elke and Weigend, Florian and Schön, Gerd and Pauly, Fabian}
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<dcterms:abstract xml:lang="eng">In this paper, we present a novel semi-analytical approach to calculate first-order electron–vibration (EV) coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn–Sham operator with respect to nuclear displacements with coupled-perturbed Kohn–Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate EV coupling constants.We apply our approach to describe inelastic electron tunneling (IET) spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octanedithiol and octanediamine single-molecule junctions, we discuss the influence of the anchoring group and mechanical stretching on the IET spectra.</dcterms:abstract>
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