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research article

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

Gryn'ova, Ganna  
•
Corminboeuf, Clemence  
February 21, 2019
The Journal of Physical Chemistry Letters

Highly conductive single-molecule junctions typically involve pi-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned to best match the Fermi level of the leads. Fully saturated wires, e.g., alkanes, are typically thought of as insulating rather than highly conductive. However, in this work, we demonstrate in silico that significant zero-bias conductance can be achieved in such systems by means of topology. Specifically, caged saturated hydrocarbons offering multiple sigma-conductance channels afford transmission far beyond what could be expected based upon conventional superposition laws, particularly if these pathways are composed entirely from quaternary carbon atoms. Computed conductance of molecular bridges based on carbon nanothreads, e.g., polytwistane, is not only of appreciable magnitude; it also shows a very slow decay with increasing nanogap, similarly to the case of pi-conjugated wires. These findings offer a way to manipulate the transport properties of molecular systems by means of their topology, alternatively to the traditionally invoked electronic structure.

  • Details
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Type
research article
DOI
10.1021/acs.jpclett.8b03556
Web of Science ID

WOS:000459948800020

Author(s)
Gryn'ova, Ganna  
Corminboeuf, Clemence  
Date Issued

2019-02-21

Publisher

AMER CHEMICAL SOC

Published in
The Journal of Physical Chemistry Letters
Volume

10

Issue

4

Start page

825

End page

830

Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

electron-transport

•

superposition law

•

wires

•

junctions

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
June 18, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/156933
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