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Unusual Length Dependence of the Conductance in Cumulene Molecular Wires

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<mark>Journal publication date</mark>17/06/2019
<mark>Journal</mark>Angewandte Chemie International Edition
Issue number25
Volume58
Number of pages5
Pages (from-to)8378-8382
Publication statusPublished
Early online date17/05/19
Original languageEnglish

Abstract

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.