末端基团对硫醇分子结电输运性质的影响  

THE EFFECT OF TERMINAL GROUP ON THE ELECTRONIC TRANSPORT PROPERTY OF ALKANEMONOTHIOL MOLECULAR JUNCTIONS

作　　者：李英德[1] 刘玉兰 

机构地区：[1]潍坊学院物理与光电工程学院,山东潍坊261061 [2]多光子纠缠与操纵省级重点实验室,山东潍坊261061

出　　处：《低温物理学报》2013年第6期439-443,共5页Low Temperature Physical Letters

基　　金：山东省自然科学基金批准号:(ZR2010AL024)资助的课题~~

摘　　要：利用杂化密度泛函理论,研究了以甲基、醇基、羧基为末端基团的烷烃硫醇分子与金电极形成分子结的电子结构,利用弹性散射格林函数方法研究了烷烃硫醇分子的电输运性质.研究结果表明,末端基团对分子结导电能力有显著影响,其原因可归结为末端基团碳原子电子结合能的差异.结合能越高,末端基团电子的局域化程度越强,从而减弱了电子的输运能力.理论计算结果与实验结果定性定量上都比较符合.The hybrid density functional theory is used to study the electronic structure of the junction of alkanem- onothiol molecules with different terminal groups. The electronic transport properties of the molecular junctions are investigated using the elastic-scattering Green＇s function method. The results show that the terminal group has ob- vious effect on the conductance of the molecular junctions. It is found that the higher the binding energy , the lower the conductance of the molecular junctions. We attribute this behavior to that the high binding energy would induce strong electronic localization in the terminal group of alkanemonothiol molecules. The numerical results are consist- ent with the experimental findings qualitatively and quantificationally.

关 键 词：分子电子学 末端基团 烷烃硫醇分子 电输运性质 

分 类 号：O561[理学—原子与分子物理]