摘要
以对苯二甲氰分子(C6H4(CN)2)为研究对象,利用从头计算方法和弹性散射格林函数理论,研究了两电极的距离对分子与金电极之间耦合的影响.计算结果表明,当电极之间的距离变化时,分子与电极的耦合常数有明显的变化.本文进一步讨论了该常数正负的意义.在四面体型体系和直线型体系中,两电极距离分别为1.318 nm和1.378 nm时,对苯二甲氰分子与两金原子团簇形成稳定的结合.
Basing on ab initio method and the elastic scattering green function theory, we have investigated the eouphng of metal ecectrode and molecule by taking the 1,4- phenylene diisoeyanide（C6H4 （CN））2）molecule as an example.Numerical results show that the distance between electrodes is a main factor to the coupling. The coupling constant can be altered when the distance between two electrodes is changed. Furthermore, the positive and negative values of coupling constant are discussed. In the beeline - mode system and tetrahedron - mode system, the molecule and electrode eouple most tightly at 1. 378nm and 1.318nm, respectively.
出处
《山东师范大学学报（自然科学版）》
CAS
2006年第3期58-60,共3页
Journal of Shandong Normal University(Natural Science)
基金
山东省自然科学基金资助项目(Y2304A08)
关键词
电极距离
耦合常数
分子电子学
distance of electrodes
coupling constant
molecular electronics
