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Solvent dependence of the single molecule conductance of oligoyne-based molecular wires

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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.; Manrique, David Zsolt; Martin, Santiago; Nichols, Richard J.; Schwarzacher, Walther; García-Suárez, Víctor M.

In: The Journal of Physical Chemistry C, Vol. 120, No. 29, 28.07.2016, p. 15666-15674.

Research output: Contribution to journalJournal article

Harvard

Milan, DC, Al-Owaedi, OA, Oerthel, M-C, Marqués-González, S, Brooke, RJ, Bryce, MR, Cea, P, Ferrer, J, Higgins, SJ, Lambert, CJ, Low, PJ, Manrique, DZ, Martin, S, Nichols, RJ, Schwarzacher, W & García-Suárez, VM 2016, 'Solvent dependence of the single molecule conductance of oligoyne-based molecular wires', The Journal of Physical Chemistry C, vol. 120, no. 29, pp. 15666-15674. https://doi.org/10.1021/acs.jpcc.5b08877

APA

Milan, D. C., Al-Owaedi, O. A., Oerthel, M-C., Marqués-González, S., Brooke, R. J., Bryce, M. R., Cea, P., Ferrer, J., Higgins, S. J., Lambert, C. J., Low, P. J., Manrique, D. Z., Martin, S., Nichols, R. J., Schwarzacher, W., & García-Suárez, V. M. (2016). Solvent dependence of the single molecule conductance of oligoyne-based molecular wires. The Journal of Physical Chemistry C, 120(29), 15666-15674. https://doi.org/10.1021/acs.jpcc.5b08877

Vancouver

Milan DC, Al-Owaedi OA, Oerthel M-C, Marqués-González S, Brooke RJ, Bryce MR et al. Solvent dependence of the single molecule conductance of oligoyne-based molecular wires. The Journal of Physical Chemistry C. 2016 Jul 28;120(29):15666-15674. https://doi.org/10.1021/acs.jpcc.5b08877

Author

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. ; Manrique, David Zsolt ; Martin, Santiago ; Nichols, Richard J. ; Schwarzacher, Walther ; García-Suárez, Víctor M. / Solvent dependence of the single molecule conductance of oligoyne-based molecular wires. In: The Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 29. pp. 15666-15674.

Bibtex

@article{1a02ec36f6b6411190828311490c5e54,
title = "Solvent dependence of the single molecule conductance of oligoyne-based molecular wires",
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.",
author = "Milan, {David C.} and Al-Owaedi, {Oday A.} and Marie-Christine Oerthel and Santiago Marqu{\'e}s-Gonz{\'a}lez and Brooke, {Richard J.} and Bryce, {Martin R.} and Pilar Cea and Jaime Ferrer and Higgins, {Simon J.} and Lambert, {Colin J.} and Low, {Paul J.} and Manrique, {David Zsolt} and Santiago Martin and Nichols, {Richard J.} and Walther Schwarzacher and Garc{\'i}a-Su{\'a}rez, {V{\'i}ctor M.}",
note = "doi: 10.1021/acs.jpcc.5b08877",
year = "2016",
month = jul
day = "28",
doi = "10.1021/acs.jpcc.5b08877",
language = "English",
volume = "120",
pages = "15666--15674",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "29",

}

RIS

TY - JOUR

T1 - Solvent dependence of the single molecule conductance of oligoyne-based molecular wires

AU - Milan, David C.

AU - Al-Owaedi, Oday A.

AU - Oerthel, Marie-Christine

AU - Marqués-González, Santiago

AU - Brooke, Richard J.

AU - Bryce, Martin R.

AU - Cea, Pilar

AU - Ferrer, Jaime

AU - Higgins, Simon J.

AU - Lambert, Colin J.

AU - Low, Paul J.

AU - Manrique, David Zsolt

AU - Martin, Santiago

AU - Nichols, Richard J.

AU - Schwarzacher, Walther

AU - García-Suárez, Víctor M.

N1 - doi: 10.1021/acs.jpcc.5b08877

PY - 2016/7/28

Y1 - 2016/7/28

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpcc.5b08877

DO - 10.1021/acs.jpcc.5b08877

M3 - Journal article

VL - 120

SP - 15666

EP - 15674

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 29

ER -