Electronic conductance and thermopower of cross-conjugated and skipped-conjugated molecules in single-molecule junctions
Entity
UAM. Departamento de Física de la Materia CondensadaPublisher
American Chemical SocietyDate
2023-07-06Citation
10.1021/acs.jpcc.3c00742
Journal of Physical Chemistry C 127.28 (2023): 13751–13758
ISSN
1932-7447 (print); 1932-7455 (online)DOI
10.1021/acs.jpcc.3c00742Funded by
EC H2020 FET Open project grant agreement number 767187 “QuIET”, PID2020-114880GB-I00, CEX2018-000805-M, Comunidad de Madrid project Nano-MagCOST (CM S2018/NMT-4321)Project
info:eu-repo/grantAgreement/EC/H2020/767187/EU//QuIET; Gobierno de España. PID2020-114880GB-I00; Gobierno de España. CEX2018-000805-M; Comunidad de Madrid. S2018/NMT-4321/NANOMAGCOST-CMEditor's Version
https://doi.org/10.1021/acs.jpcc.3c00742Subjects
Ketones; Thermoelectric Power; Gold; Density Functional Theory; Scanning Tunneling Microscop; FísicaRights
© 2023 The AuthorsAbstract
We report a combined experimental and theoretical study of a series of thiomethyl (SMe) anchored cross-conjugated molecules featuring an acyclic central bridging ketone and their analogous skipped-conjugated alcohol derivatives. Studies of these molecules in a gold|single-molecule|gold junction using scanning tunneling microscopy-break junction techniques reveal a similar conductance (G) value for both the cross-conjugated molecules and their skipped-conjugated partners. Theoretical studies based on density functional theory of the molecules in their optimum geometries in the junction reveal the reason for this similarity in conductance, as the predicted conductance for the alcohol series of compounds varies more with the tilt angle. Thermopower measurements reveal a higher Seebeck coefficient (S) for the cross-conjugated ketone molecules relative to the alcohol derivatives, with a particularly high S for the biphenyl derivative 3a (−15.6 μV/K), an increase of threefold compared to its alcohol analog. The predicted behavior of the quantum interference (QI) in this series of cross-conjugated molecules is found to be constructive, though the appearance of a destructive QI feature for 3a is due to the degeneracy of the HOMO orbital and may explain the enhancement of the value of S for this molecule
Files in this item
Google Scholar:Salthouse, Rebecca J.
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Hurtado-Gallego, Juan
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Grace, Iain
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Davidson, Ross
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Alshammari, Ohud
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Agrait de la Puente, Mario Nicolás
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Lambert, Colin J.
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Bryce, Martin R.
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