期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4863559
关键词
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资金
- University of Malta [MATRP01-01/2/3]
- Royal Society/Leverhulme Trust
- University of Sheffield
The source and sink potential model is used to predict the existence of omni-conductors (and omni-insulators): molecular conjugated p 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. (C) 2014 AIP Publishing LLC.
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