Fowler P W, Pickup B T, Todorova T Z, Myrvold W
Department of Chemistry, The University of Sheffield, Sheffield S3 7HF, United Kingdom.
J Chem Phys. 2009 Jul 28;131(4):044104. doi: 10.1063/1.3182849.
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.
在源极和漏极势方法中，根据四个图的非键合能级数量推导了π共轭分子导体的传输条件：分子图G以及通过去除一个或两个接触顶点得到的三个顶点删除子图。对于所有二分图和大多数非二分图G，计算非键合能级给出了费米能级传导的简单充要条件。例外情况是G是非二分图且所有四个图具有相同数量的非键合能级；此时，还必须检查涉及四个特征多项式尾系数的辅助要求。
