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Electronic excitation and electric field as switching mechanism for a single-molecule switch

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Fruchtl_2022_MP_Electronic_CC.pdf (2.108Mb)
Date
06/08/2022
Author
Früchtl, Herbert
Robertson, Lorna M.
van Mourik, Tanja
Keywords
Molecular switch
Excited states
Electric field
Density functional theory
Molecular electronics
QD Chemistry
DAS
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Abstract
DFT calculations show that a combination of an electric field and electronic excitation is a promising mechanism to force a molecular switch based on amino-imino tautomerisation into one of its two states. By calculating the effect of an electric field in the direction of the moving hydrogen on the shape of the barrier in the ground and low-lying excited states of previously proposed molecular switches consisting of 5- and 7-membered rings with adjacent amino and imino groups, we demonstrate that electric fields and photons in experimentally accessible ranges introduce sufficient asymmetry to push the switch into the desired configuration. Excitation to states with inverted order of the preferred geometry allows reversible switching without reversal of the electric field.
Citation
Früchtl , H , Robertson , L M & van Mourik , T 2022 , ' Electronic excitation and electric field as switching mechanism for a single-molecule switch ' , Molecular Physics , vol. Latest Articles , e2108517 . https://doi.org/10.1080/00268976.2022.2108517
Publication
Molecular Physics
Status
Peer reviewed
DOI
https://doi.org/10.1080/00268976.2022.2108517
ISSN
0026-8976
Type
Journal article
Rights
Copyright © 2022 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/25815

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