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....

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Váldodahkkit: 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
Materiálatiipa: Journal article
Giella:English
Almmustuhtton: 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.
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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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