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A selection rule for molecular conduction
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DOI：10.1063/1.3182849.png)
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摘要
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Conditions for transmission of a pi-conjugated molecular conductor are derived within the source and sink potential approach in terms of numbers of nonbonding levels of four graphs: The molecular graph G and the three vertex-deleted subgraphs obtained by removing one or both contact vertices. For all bipartite and most nonbipartite G, counting nonbonding levels gives a simple necessary and sufficient condition for conduction at the Fermi level. The exceptional case is where G is nonbipartite and all four graphs have the same number of nonbonding levels; then, an auxiliary requirement involving tail coefficients of the four characteristic polynomials must also be checked.
Keyword:
Fermi level
molecular electronics
polynomials
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3.1
论文数:
7.2W
被引数:
23.2W
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