摘要
利用量子理论中基于Green函数的tight-binding方法,对pyrene分子的电子传导和电子流分布进行了理论研究。在考虑到界面耦合和Hopping积分的情况下,得出了电子透射谱和流分布的模拟结果。结果显示透射与电子的能量紧密相关;谱的振荡特征是能级量子化的结果;流分布有着特定的方向,并且在每一个原子点上符合Kirchhoff量子流守恒定律。另外还发现了桥接pyrene分子的正负能开关特性。
The electronic conductance and the current distributions of the pyrene molecule is investigated theoretically by using the quantum theory, in which the tight-binding method based on Green＇s function and the hoping at the interface is adopted. The theoretical results show that the electron conductance spectrum depends on the electronic energy, the conductance currents have the definite direction and agree well with Kirchhoff quantum current conservation. In addition, the plus-minus energy switching function of the pyrene molecular bridge is found.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2007年第5期1026-1030,1021,共6页
Journal of Synthetic Crystals
基金
The project supported by the State Key Develoment Program for Basic Research of China(2003CB716204)
the Key Project of the Education Department of China(2005360563)
the Key Laboratory of Advanced Photonic and Electronic Materials of Jiangsu
the State Key Laboratory of Solid State Microstructures in Nanjing University.
关键词
石墨晶片
Pyrene分子
电导
电流分布
graphite crystal sheet
pyrene molecule
electronic conductance
current distribution
