Unusual length dependence of the conductance in cumulene molecular wires
Cumulenes are sometimes described as “metallic” because an infinitely long cumulene would have the band structure of a metal. Herein, we report the single‐molecule conductance of a series of cumulenes and cumulene analogues, where the number of consecutive C=C bonds in the core is n=1, 2, 3, and 5....
Váldodahkkit: | , , , , , , , , , , , , , , |
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Materiálatiipa: | Journal article |
Giella: | English |
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Wiley
2019
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author | Xu, W Leary, E Hou, S Sangtarash, S González, M Rubio-Bollinger, G Wu, Q Sadeghi, H Tejerina, L Christensen, K Agraït, N Higgins, S Lambert, C Nichols, R Anderson, H |
author_facet | Xu, W Leary, E Hou, S Sangtarash, S González, M Rubio-Bollinger, G Wu, Q Sadeghi, H Tejerina, L Christensen, K Agraït, N Higgins, S Lambert, C Nichols, R Anderson, H |
author_sort | Xu, W |
collection | OXFORD |
description | Cumulenes are sometimes described as “metallic” because an infinitely long cumulene would have the band structure of a metal. Herein, we report the single‐molecule conductance of a series of cumulenes and cumulene analogues, where the number of consecutive C=C bonds in the core is n=1, 2, 3, and 5. The [n]cumulenes with n=3 and 5 have almost the same conductance, and they are both more conductive than the alkene (n=1). This is remarkable because molecular conductance normally falls exponentially with length. The conductance of the allene (n=2) is much lower, because of its twisted geometry. Computational simulations predict a similar trend to the experimental results and indicate that the low conductance of the allene is a general feature of [n]cumulenes where n is even. The lack of length dependence in the conductance of [3] and [5]cumulenes is attributed to the strong decrease in the HOMO–LUMO gap with increasing length. |
first_indexed | 2024-03-07T03:53:25Z |
format | Journal article |
id | oxford-uuid:c20d46e0-c33d-47d1-8dd5-29b556499b6e |
institution | University of Oxford |
language | English |
last_indexed | 2024-03-07T03:53:25Z |
publishDate | 2019 |
publisher | Wiley |
record_format | dspace |
spelling | oxford-uuid:c20d46e0-c33d-47d1-8dd5-29b556499b6e2022-03-27T06:06:10ZUnusual length dependence of the conductance in cumulene molecular wiresJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c20d46e0-c33d-47d1-8dd5-29b556499b6eEnglishSymplectic Elements at OxfordWiley2019Xu, WLeary, EHou, SSangtarash, SGonzález, MRubio-Bollinger, GWu, QSadeghi, HTejerina, LChristensen, KAgraït, NHiggins, SLambert, CNichols, RAnderson, HCumulenes are sometimes described as “metallic” because an infinitely long cumulene would have the band structure of a metal. Herein, we report the single‐molecule conductance of a series of cumulenes and cumulene analogues, where the number of consecutive C=C bonds in the core is n=1, 2, 3, and 5. The [n]cumulenes with n=3 and 5 have almost the same conductance, and they are both more conductive than the alkene (n=1). This is remarkable because molecular conductance normally falls exponentially with length. The conductance of the allene (n=2) is much lower, because of its twisted geometry. Computational simulations predict a similar trend to the experimental results and indicate that the low conductance of the allene is a general feature of [n]cumulenes where n is even. The lack of length dependence in the conductance of [3] and [5]cumulenes is attributed to the strong decrease in the HOMO–LUMO gap with increasing length. |
spellingShingle | Xu, W Leary, E Hou, S Sangtarash, S González, M Rubio-Bollinger, G Wu, Q Sadeghi, H Tejerina, L Christensen, K Agraït, N Higgins, S Lambert, C Nichols, R Anderson, H Unusual length dependence of the conductance in cumulene molecular wires |
title | Unusual length dependence of the conductance in cumulene molecular wires |
title_full | Unusual length dependence of the conductance in cumulene molecular wires |
title_fullStr | Unusual length dependence of the conductance in cumulene molecular wires |
title_full_unstemmed | Unusual length dependence of the conductance in cumulene molecular wires |
title_short | Unusual length dependence of the conductance in cumulene molecular wires |
title_sort | unusual length dependence of the conductance in cumulene molecular wires |
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