中文摘要：

利用密度泛函理论和弹性散射格林函数方法,对硫醇分子膜的电学特性进行了理论模拟,计算结果表明,分子结的导电能力随着压力增加而增加,对单分子构成的分子结来说,电流的增加主要是由于电极距离的变化导致单个分子与电极的耦合增强,对于由多个分子构成的分子膜来说,由于外加压力的变化,导致分子结的链内隧穿和链间隧穿几率增大,从而导致导电能力增强,理论计算结果与实验结果符合较好.

英文摘要：

Using density functional theory（DFT） and the elastic scattering Green＇s function method,the electronic transport properties of alkanemonothiol molecular membranes were simulated theoretically.The calculated results show that the conductivity of molecular junction increases with external force increasing.For the molecular junction consisting of single molecule,the increase of current was mainly due to coupling enhancement of a single molecule with electrode because of changes in distance between electrode and electrode.But for the molecular membranes containing number of molecules,according to the changes of external force,the probability of tunneling within and between the chains increased,and then the conductive ability of molecular membranes enhanced.The theoretical calculation results are good agreement with experimental results.