4,4' 二硫基二苯醚分子导线Ⅰ-V特性的第一性原理研究  

Research about the First-principles Calculation of Bis-(4-mercapt0npheny1)-ether Molecule Ⅰ-V's Characteristics

作　　者：蔡本罗[1] 周彦[1] 

机构地区：[1]燕山大学理学院,秦皇岛066004

出　　处：《科学技术与工程》2009年第17期5082-5084,共3页Science Technology and Engineering

摘　　要：利用第一性原理和非平衡格林函数的方法对4,4'二硫基二苯醚分子电输运特性的研究结果表明,电流随着外加电压的增加而增加。对于一个确定的电子传导通路,电子通过分子桥的概率与电子能量是紧密相关的。随着电子能量的变化,电子通过分子桥的概率呈现震荡形式。Using the methods of first principle and non-equilibrium Green＇s function, the electronic transport properties of bis-（4-mercaptonphenyl ）-ether molecule are studied. The result shows that the current increases with increasing the voltage. For certain electrocircuit, the probability which vias the molecular bridge and the energy of electron are related closely. With The changes of the electron＇s energy, the probability which electron Via the mo- lecular bridge presents vibrating state.

关 键 词：密度泛函 非平衡格林函数 分子器件 电子传输谱 

分 类 号：O482.4[理学—固体物理]