David C. Milan
Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires
Milan, David C.; Al-Owaedi, Oday A.; Oerthel, Marie-Christine; Marqués-González, Santiago; Brooke, Richard J.; Bryce, Martin R.; Cea, Pilar; Ferrer, Jaime; Higgins, Simon J.; Lambert, Colin J.; Low, Paul J.; Zsolt Manrique, David; Martin, Santiago; Nichols, Richard J.; Schwarzacher, Walther; García-Suárez, Víctor M.
Authors
Oday A. Al-Owaedi
Marie-Christine Oerthel
Santiago Marqués-González
Richard J. Brooke
Professor Martin Bryce m.r.bryce@durham.ac.uk
Professor
Pilar Cea
Jaime Ferrer
Simon J. Higgins
Colin J. Lambert
Paul J. Low
David Zsolt Manrique
Santiago Martin
Richard J. Nichols
Walther Schwarzacher
Víctor M. García-Suárez
Abstract
The conductance and the decay of conductance as a function of molecular length within a homologous series of oligoynes, Me3Si—(C≡C)n—SiMe3 (n = 2, 3, 4, or 5), is shown to depend strongly on the solvent medium. Single molecule junction conductance measurements have been made with the I(s) method for each member of the series Me3Si—(C≡C)n—SiMe3 (n = 2, 3, 4, and 5) in mesitylene (MES), 1,2,4-trichlorobenzene (TCB), and propylene carbonate (PC). In mesitylene, a lower conductance is obtained across the whole series with a higher length decay (β ≈ 1 nm–1). In contrast, measurements in 1,2,4-trichlorobenzene and propylene carbonate give higher conductance values with lower length decay (β ≈ 0.1 and 0.5 nm–1 respectively). This behavior is rationalized through theoretical and computational investigations, where β values are found to be higher when the contact Fermi energies are close to the middle of the HOMO–LUMO gap but decrease as the Fermi energies approach resonance with either the occupied or unoccupied frontier orbitals. The different conductance and β values between MES, PC, and TCB have been further explored using DFT-based models of the molecular junction, which include solvent molecules interacting with the oligoyne backbone. Good agreement between the experimental results and these “solvated” junction models is achieved, giving new insights into how solvent can influence charge transport in oligoyne-based single molecule junctions.
Citation
Milan, D. C., Al-Owaedi, O. A., Oerthel, M., Marqués-González, S., Brooke, R. J., Bryce, M. R., …García-Suárez, V. M. (2016). Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires. Journal of Physical Chemistry C, 120(29), 15666-15674. https://doi.org/10.1021/acs.jpcc.5b08877
Journal Article Type | Article |
---|---|
Acceptance Date | Nov 24, 2015 |
Online Publication Date | Dec 11, 2015 |
Publication Date | Jul 28, 2016 |
Deposit Date | Feb 10, 2016 |
Publicly Available Date | Mar 28, 2024 |
Journal | Journal of Physical Chemistry C |
Print ISSN | 1932-7447 |
Electronic ISSN | 1932-7455 |
Publisher | American Chemical Society |
Peer Reviewed | Peer Reviewed |
Volume | 120 |
Issue | 29 |
Pages | 15666-15674 |
DOI | https://doi.org/10.1021/acs.jpcc.5b08877 |
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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcc.5b08877.
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