分子间相互作用对硫醇分子膜电输运性质的影响  

Electronic Transport Properties of Alkanemonothiol Molecular Membranes:Molecular Interactions

作　　者：李英德[1,2] 李宗良[1] 王传奎[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014 [2]潍坊学院物理与电子科学学院,山东潍坊261061

出　　处：《计算物理》2011年第4期605-610,共6页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(10804064);山东省自然科学基金(ZR2010AL024)资助项目

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模拟.计算结果表明,由于分子间的相互作用,导致分子膜的导电能力比单分子提高2～3个数量级.分子结的导电能力随着压力增加而增加,电极距离的变化使分子与电极以及分子间的耦合增强、分子结的链内隧穿和链间隧穿几率增大,导致电流增加.With density functional theory（DFT） and elastic scattering Green＇s function method,electronic transport of alkanemonothiol molecular membranes were simulated theoretically.It shows that conductive ability of molecular membranes increased 2 to 3 orders of magnitude than that of a single molecule due to interaction between molecules.Conductive ability of a molecular junction increases with increasing external force.Increase of current is mainly due to increased probability of tunneling within and between chains in a molecular junction.The increased probability is caused by coupling enhancement between molecule and electrode and between molecules.

关 键 词：压力 烷烃硫醇分子 电输运性质 分子电子学 

分 类 号：O561[理学—原子与分子物理] O647[理学—物理]