Unusual Length Dependence of the Conductance in Cumulene Molecular Wires


Xu, Wenjun ORCID: 0000-0001-8966-7167, Leary, Edmund ORCID: 0000-0001-7541-5997, Hou, Songjun, Sangtarash, Sara ORCID: 0000-0003-1152-5673, González, M Teresa, Rubio‐Bollinger, Gabino ORCID: 0000-0001-7864-8980, Wu, Qingqing, Sadeghi, Hatef ORCID: 0000-0001-5398-8620, Tejerina, Lara ORCID: 0000-0003-1000-6310, Christensen, Kirsten E et al (show 5 more authors) (2019) Unusual Length Dependence of the Conductance in Cumulene Molecular Wires. Angewandte Chemie, 131 (25). pp. 8466-8470.

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Abstract

<jats:title>Abstract</jats:title><jats:p>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 <jats:italic>n</jats:italic>=1, 2, 3, and 5. The [<jats:italic>n</jats:italic>]cumulenes with <jats:italic>n</jats:italic>=3 and 5 have almost the same conductance, and they are both more conductive than the alkene (<jats:italic>n</jats:italic>=1). This is remarkable because molecular conductance normally falls exponentially with length. The conductance of the allene (<jats:italic>n</jats:italic>=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 [<jats:italic>n</jats:italic>]cumulenes where <jats:italic>n</jats:italic> 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.</jats:p>

Item Type: Article
Uncontrolled Keywords: Brain Disorders
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 18 Mar 2024 15:01
Last Modified: 18 Mar 2024 15:01
DOI: 10.1002/ange.201901228
Open Access URL: https://doi.org/10.1002/ange.201901228
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3179642
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