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Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models. / Naher, Masnun; Milan, David C.; Al-Owaedi, Oday A. et al.
In: Journal of the American Chemical Society, Vol. 143, No. 10, 17.03.2021, p. 3817-3829.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Naher, M, Milan, DC, Al-Owaedi, OA, Planje, IJ, Bock, S, Hurtado-Gallego, J, Bastante, P, Abd Dawood, ZM, Rincón-García, L, Rubio-Bollinger, G, Higgins, SJ, Agraït, N, Lambert, CJ, Nichols, RJ & Low, PJ 2021, 'Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models', Journal of the American Chemical Society, vol. 143, no. 10, pp. 3817-3829. https://doi.org/10.1021/jacs.0c11605

APA

Naher, M., Milan, D. C., Al-Owaedi, O. A., Planje, I. J., Bock, S., Hurtado-Gallego, J., Bastante, P., Abd Dawood, Z. M., Rincón-García, L., Rubio-Bollinger, G., Higgins, S. J., Agraït, N., Lambert, C. J., Nichols, R. J., & Low, P. J. (2021). Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models. Journal of the American Chemical Society, 143(10), 3817-3829. https://doi.org/10.1021/jacs.0c11605

Vancouver

Naher M, Milan DC, Al-Owaedi OA, Planje IJ, Bock S, Hurtado-Gallego J et al. Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models. Journal of the American Chemical Society. 2021 Mar 17;143(10):3817-3829. Epub 2021 Feb 19. doi: 10.1021/jacs.0c11605

Author

Naher, Masnun ; Milan, David C. ; Al-Owaedi, Oday A. et al. / Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models. In: Journal of the American Chemical Society. 2021 ; Vol. 143, No. 10. pp. 3817-3829.

Bibtex

@article{c4915fb9e53b41dc9213da8188ecab99,
title = "Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models",
abstract = "The most probable single-molecule conductance of each member of a series of 12 conjugated molecular wires, 6 of which contain either a ruthenium or platinum center centrally placed within the backbone, has been determined. The measurement of a small, positive Seebeck coefficient has established that transmission through these molecules takes place by tunneling through the tail of the HOMO resonance near the middle of the HOMO–LUMO gap in each case. Despite the general similarities in the molecular lengths and frontier-orbital compositions, experimental and computationally determined trends in molecular conductance values across this series cannot be satisfactorily explained in terms of commonly discussed “single-parameter” models of junction conductance. Rather, the trends in molecular conductance are better rationalized from consideration of the complete molecular junction, with conductance values well described by transport calculations carried out at the DFT level of theory, on the basis of the Landauer–B{\"u}ttiker model.",
keywords = "Colloid and Surface Chemistry, Biochemistry, General Chemistry, Catalysis",
author = "Masnun Naher and Milan, {David C.} and Al-Owaedi, {Oday A.} and Planje, {Inco J.} and S{\"o}ren Bock and Juan Hurtado-Gallego and Pablo Bastante and {Abd Dawood}, {Zahra Murtada} and Laura Rinc{\'o}n-Garc{\'i}a and Gabino Rubio-Bollinger and Higgins, {Simon J.} and Nicol{\'a}s Agra{\"i}t and Lambert, {Colin J.} and Nichols, {Richard J.} and Low, {Paul J.}",
year = "2021",
month = mar,
day = "17",
doi = "10.1021/jacs.0c11605",
language = "English",
volume = "143",
pages = "3817--3829",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "AMER CHEMICAL SOC",
number = "10",

}

RIS

TY - JOUR

T1 - Molecular Structure–(Thermo)electric Property Relationships in Single-Molecule Junctions and Comparisons with Single- and Multiple-Parameter Models

AU - Naher, Masnun

AU - Milan, David C.

AU - Al-Owaedi, Oday A.

AU - Planje, Inco J.

AU - Bock, Sören

AU - Hurtado-Gallego, Juan

AU - Bastante, Pablo

AU - Abd Dawood, Zahra Murtada

AU - Rincón-García, Laura

AU - Rubio-Bollinger, Gabino

AU - Higgins, Simon J.

AU - Agraït, Nicolás

AU - Lambert, Colin J.

AU - Nichols, Richard J.

AU - Low, Paul J.

PY - 2021/3/17

Y1 - 2021/3/17

N2 - The most probable single-molecule conductance of each member of a series of 12 conjugated molecular wires, 6 of which contain either a ruthenium or platinum center centrally placed within the backbone, has been determined. The measurement of a small, positive Seebeck coefficient has established that transmission through these molecules takes place by tunneling through the tail of the HOMO resonance near the middle of the HOMO–LUMO gap in each case. Despite the general similarities in the molecular lengths and frontier-orbital compositions, experimental and computationally determined trends in molecular conductance values across this series cannot be satisfactorily explained in terms of commonly discussed “single-parameter” models of junction conductance. Rather, the trends in molecular conductance are better rationalized from consideration of the complete molecular junction, with conductance values well described by transport calculations carried out at the DFT level of theory, on the basis of the Landauer–Büttiker model.

AB - The most probable single-molecule conductance of each member of a series of 12 conjugated molecular wires, 6 of which contain either a ruthenium or platinum center centrally placed within the backbone, has been determined. The measurement of a small, positive Seebeck coefficient has established that transmission through these molecules takes place by tunneling through the tail of the HOMO resonance near the middle of the HOMO–LUMO gap in each case. Despite the general similarities in the molecular lengths and frontier-orbital compositions, experimental and computationally determined trends in molecular conductance values across this series cannot be satisfactorily explained in terms of commonly discussed “single-parameter” models of junction conductance. Rather, the trends in molecular conductance are better rationalized from consideration of the complete molecular junction, with conductance values well described by transport calculations carried out at the DFT level of theory, on the basis of the Landauer–Büttiker model.

KW - Colloid and Surface Chemistry

KW - Biochemistry

KW - General Chemistry

KW - Catalysis

U2 - 10.1021/jacs.0c11605

DO - 10.1021/jacs.0c11605

M3 - Journal article

VL - 143

SP - 3817

EP - 3829

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 10

ER -