Fowler, P.W., Pickup, B.T., Todorova, T.Z. et al. (2 more authors) (2014) Omni-conducting and omni-insulating molecules. The Journal of Chemical Physics, 140 (5). ARTN 054115. ISSN 0021-9606
Abstract
The source and sink potential model is used to predict the existence of omni-conductors (and omni-insulators): molecular conjugated π systems that respectively support ballistic conduction or show insulation at the Fermi level, irrespective of the centres chosen as connections. Distinct, ipso, and strong omni-conductors/omni-insulators show Fermi-level conduction/insulation for all distinct pairs of connections, for all connections via a single centre, and for both, respectively. The class of conduction behaviour depends critically on the number of non-bonding orbitals (NBO) of the molecular system (corresponding to the nullity of the graph). Distinct omni-conductors have at most one NBO; distinct omni-insulators have at least two NBO; strong omni-insulators do not exist for any number of NBO. Distinct omni-conductors with a single NBO are all also strong and correspond exactly to the class of graphs known as nut graphs. Families of conjugated hydrocarbons corresponding to chemical graphs with predicted omni-conducting/insulating behaviour are identified. For example, most fullerenes are predicted to be strong omni-conductors.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2014 American Institute of Physics. Reproduced in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 22 Apr 2016 13:31 |
Last Modified: | 22 Apr 2016 13:31 |
Published Version: | https://dx.doi.org/10.1063/1.4863559 |
Status: | Published |
Publisher: | American Institute of Physics |
Refereed: | Yes |
Identification Number: | 10.1063/1.4863559 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:98666 |