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    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.9b10232

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Conductance behavior of tetraphenyl-Aza-Bodipys

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Conductance behavior of tetraphenyl-Aza-Bodipys. / Markin, A.; Ismael, A.K.; Davidson, R.J.; Milan, D.C.; Nichols, R.J.; Higgins, S.J.; Lambert, C.J.; Hsu, Y.-T.; Yufit, D.S.; Beeby, A.

In: The Journal of Physical Chemistry C, Vol. 124, No. 12, 26.03.2020, p. 6479-6485.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Markin, A, Ismael, AK, Davidson, RJ, Milan, DC, Nichols, RJ, Higgins, SJ, Lambert, CJ, Hsu, Y-T, Yufit, DS & Beeby, A 2020, 'Conductance behavior of tetraphenyl-Aza-Bodipys', The Journal of Physical Chemistry C, vol. 124, no. 12, pp. 6479-6485. https://doi.org/10.1021/acs.jpcc.9b10232

APA

Markin, A., Ismael, A. K., Davidson, R. J., Milan, D. C., Nichols, R. J., Higgins, S. J., Lambert, C. J., Hsu, Y-T., Yufit, D. S., & Beeby, A. (2020). Conductance behavior of tetraphenyl-Aza-Bodipys. The Journal of Physical Chemistry C, 124(12), 6479-6485. https://doi.org/10.1021/acs.jpcc.9b10232

Vancouver

Markin A, Ismael AK, Davidson RJ, Milan DC, Nichols RJ, Higgins SJ et al. Conductance behavior of tetraphenyl-Aza-Bodipys. The Journal of Physical Chemistry C. 2020 Mar 26;124(12):6479-6485. https://doi.org/10.1021/acs.jpcc.9b10232

Author

Markin, A. ; Ismael, A.K. ; Davidson, R.J. ; Milan, D.C. ; Nichols, R.J. ; Higgins, S.J. ; Lambert, C.J. ; Hsu, Y.-T. ; Yufit, D.S. ; Beeby, A. / Conductance behavior of tetraphenyl-Aza-Bodipys. In: The Journal of Physical Chemistry C. 2020 ; Vol. 124, No. 12. pp. 6479-6485.

Bibtex

@article{5e56d77898d943eaa21bfc397f77867f,
title = "Conductance behavior of tetraphenyl-Aza-Bodipys",
abstract = "We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule's connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO-LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.",
keywords = "Molecules, Break junctions, Central units, Electrical conductance, HOMO-LUMO gaps, Molecular wires, Single molecule conductance, Single-molecule junctions, Tight binding model, Synthesis (chemical)",
author = "A. Markin and A.K. Ismael and R.J. Davidson and D.C. Milan and R.J. Nichols and S.J. Higgins and C.J. Lambert and Y.-T. Hsu and D.S. Yufit and A. Beeby",
note = " This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright {\textcopyright} 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.9b10232",
year = "2020",
month = mar,
day = "26",
doi = "10.1021/acs.jpcc.9b10232",
language = "English",
volume = "124",
pages = "6479--6485",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "12",

}

RIS

TY - JOUR

T1 - Conductance behavior of tetraphenyl-Aza-Bodipys

AU - Markin, A.

AU - Ismael, A.K.

AU - Davidson, R.J.

AU - Milan, D.C.

AU - Nichols, R.J.

AU - Higgins, S.J.

AU - Lambert, C.J.

AU - Hsu, Y.-T.

AU - Yufit, D.S.

AU - Beeby, A.

N1 -  This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.9b10232

PY - 2020/3/26

Y1 - 2020/3/26

N2 - We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule's connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO-LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.

AB - We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule's connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO-LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.

KW - Molecules

KW - Break junctions

KW - Central units

KW - Electrical conductance

KW - HOMO-LUMO gaps

KW - Molecular wires

KW - Single molecule conductance

KW - Single-molecule junctions

KW - Tight binding model

KW - Synthesis (chemical)

U2 - 10.1021/acs.jpcc.9b10232

DO - 10.1021/acs.jpcc.9b10232

M3 - Journal article

VL - 124

SP - 6479

EP - 6485

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 12

ER -