Omni-conducting fullerenes

[Display omitted] •The SSP model predicts dependence of molecular conduction on connection pattern and electron energy.•Strong omni-conductors conduct at the Fermi level irrespective of connection pattern.•Within the SSP model, overwhelmingly most fullerenes are strong omni-conductors.•C60 is a stro...

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Bibliographic Details
Published in:Chemical physics letters 2013-05, Vol.568-569, p.33-35
Main Authors: Fowler, P.W., Pickup, B.T., Todorova, T.Z., De Los Reyes, R., Sciriha, I.
Format: Article
Language:English
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Summary:[Display omitted] •The SSP model predicts dependence of molecular conduction on connection pattern and electron energy.•Strong omni-conductors conduct at the Fermi level irrespective of connection pattern.•Within the SSP model, overwhelmingly most fullerenes are strong omni-conductors.•C60 is a strong omni-conductor, but C70 has both conducting and insulating pairs. Within the graph-theoretical SPP (Source-and-Sink Potential) model, a strong omni-conductor can be defined as a molecular graph that is predicted to conduct at the Fermi level, no matter how it is connected by single-atom contacts to the wires. Exhaustive search (n⩽70 for general isomers; n⩽140 for isolated-pentagon isomers) shows that nearly all fullerene isomers Cn in the chemical size range are strong omni-conductors. The isolated-pentagon isomer of C60 is a strong omniconductor, whereas the isolated-pentagon isomer of C70, which has a non-bonding LUMO, has some insulating pairs of connections.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2013.03.022