Home > Research > Publications & Outputs > On the resilience of magic number theory for co...

Research

Associated organisational unit

Links

Text available via DOI:

View graph of relations

On the resilience of magic number theory for conductance ratios of aromatic molecules

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

Published

Standard

On the resilience of magic number theory for conductance ratios of aromatic molecules. / Ulčakar, L.; Rejec, T.; Kokalj, J. et al.
In: Scientific Reports, Vol. 9, No. 1, 3478, 05.03.2019.

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

Harvard

Ulčakar, L, Rejec, T, Kokalj, J, Sangtarash, S, Sadeghi, H, Ramšak, A, Jefferson, JH & Lambert, CJ 2019, 'On the resilience of magic number theory for conductance ratios of aromatic molecules', Scientific Reports, vol. 9, no. 1, 3478. https://doi.org/10.1038/s41598-019-39937-1

APA

Ulčakar, L., Rejec, T., Kokalj, J., Sangtarash, S., Sadeghi, H., Ramšak, A., Jefferson, J. H., & Lambert, C. J. (2019). On the resilience of magic number theory for conductance ratios of aromatic molecules. Scientific Reports, 9(1), Article 3478. https://doi.org/10.1038/s41598-019-39937-1

Vancouver

Ulčakar L, Rejec T, Kokalj J, Sangtarash S, Sadeghi H, Ramšak A et al. On the resilience of magic number theory for conductance ratios of aromatic molecules. Scientific Reports. 2019 Mar 5;9(1):3478. doi: 10.1038/s41598-019-39937-1

Author

Ulčakar, L. ; Rejec, T. ; Kokalj, J. et al. / On the resilience of magic number theory for conductance ratios of aromatic molecules. In: Scientific Reports. 2019 ; Vol. 9, No. 1.

Bibtex

@article{94eb5a11fd044ff898439b8dc87c9c22,
title = "On the resilience of magic number theory for conductance ratios of aromatic molecules",
abstract = "If simple guidelines could be established for understanding how quantum interference (QI) can be exploited to control the flow of electricity through single molecules, then new functional molecules, which exploit room-temperature QI could be rapidly identified and subsequently screened. Recently it was demonstrated that conductance ratios of molecules with aromatic cores, with different connectivities to electrodes, can be predicted using a simple and easy-to-use {"}magic number theory.{"} In contrast with counting rules and {"}curly-arrow{"} descriptions of destructive QI, magic number theory captures the many forms of constructive QI, which can occur in molecular cores. Here we address the question of how conductance ratios are affected by electron-electron interactions. We find that due to cancellations of opposing trends, when Coulomb interactions and screening due to electrodes are switched on, conductance ratios are rather resilient. Consequently, qualitative trends in conductance ratios of molecules with extended pi systems can be predicted using simple 'non-interacting' magic number tables, without the need for large-scale computations. On the other hand, for certain connectivities, deviations from non-interacting conductance ratios can be significant and therefore such connectivities are of interest for probing the interplay between Coulomb interactions, connectivity and QI in single-molecule electron transport.",
author = "L. Ul{\v c}akar and T. Rejec and J. Kokalj and S. Sangtarash and H. Sadeghi and A. Ram{\v s}ak and J.H. Jefferson and C.J. Lambert",
year = "2019",
month = mar,
day = "5",
doi = "10.1038/s41598-019-39937-1",
language = "English",
volume = "9",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "Nature Publishing Group",
number = "1",

}

RIS

TY - JOUR

T1 - On the resilience of magic number theory for conductance ratios of aromatic molecules

AU - Ulčakar, L.

AU - Rejec, T.

AU - Kokalj, J.

AU - Sangtarash, S.

AU - Sadeghi, H.

AU - Ramšak, A.

AU - Jefferson, J.H.

AU - Lambert, C.J.

PY - 2019/3/5

Y1 - 2019/3/5

N2 - If simple guidelines could be established for understanding how quantum interference (QI) can be exploited to control the flow of electricity through single molecules, then new functional molecules, which exploit room-temperature QI could be rapidly identified and subsequently screened. Recently it was demonstrated that conductance ratios of molecules with aromatic cores, with different connectivities to electrodes, can be predicted using a simple and easy-to-use "magic number theory." In contrast with counting rules and "curly-arrow" descriptions of destructive QI, magic number theory captures the many forms of constructive QI, which can occur in molecular cores. Here we address the question of how conductance ratios are affected by electron-electron interactions. We find that due to cancellations of opposing trends, when Coulomb interactions and screening due to electrodes are switched on, conductance ratios are rather resilient. Consequently, qualitative trends in conductance ratios of molecules with extended pi systems can be predicted using simple 'non-interacting' magic number tables, without the need for large-scale computations. On the other hand, for certain connectivities, deviations from non-interacting conductance ratios can be significant and therefore such connectivities are of interest for probing the interplay between Coulomb interactions, connectivity and QI in single-molecule electron transport.

AB - If simple guidelines could be established for understanding how quantum interference (QI) can be exploited to control the flow of electricity through single molecules, then new functional molecules, which exploit room-temperature QI could be rapidly identified and subsequently screened. Recently it was demonstrated that conductance ratios of molecules with aromatic cores, with different connectivities to electrodes, can be predicted using a simple and easy-to-use "magic number theory." In contrast with counting rules and "curly-arrow" descriptions of destructive QI, magic number theory captures the many forms of constructive QI, which can occur in molecular cores. Here we address the question of how conductance ratios are affected by electron-electron interactions. We find that due to cancellations of opposing trends, when Coulomb interactions and screening due to electrodes are switched on, conductance ratios are rather resilient. Consequently, qualitative trends in conductance ratios of molecules with extended pi systems can be predicted using simple 'non-interacting' magic number tables, without the need for large-scale computations. On the other hand, for certain connectivities, deviations from non-interacting conductance ratios can be significant and therefore such connectivities are of interest for probing the interplay between Coulomb interactions, connectivity and QI in single-molecule electron transport.

U2 - 10.1038/s41598-019-39937-1

DO - 10.1038/s41598-019-39937-1

M3 - Journal article

C2 - 30837553

VL - 9

JO - Scientific Reports

JF - Scientific Reports

SN - 2045-2322

IS - 1

M1 - 3478

ER -