摘要
利用杂化密度泛函理论,研究了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,并同实验结果进行了比较。研究结果表明,在低的外加偏压下,烷烃硫醇分子电流值随着分子链长度的增加而指数减小。
The hybrid density functional theory is used to study the electronic structure of the junction of alkanemonothiol molecules. The electronic transport properties of the molecular junctions are investigated using the elastic--scattering Green＇ s function method. The numerical results are compared with experimental measurements. The results show that, in the lower voltage regime, the molecular currents decreased exponentially with the molecular length.
出处
《潍坊学院学报》
2011年第6期27-30,共4页
Journal of Weifang University
基金
山东省自然科学基金项目(ZR2010AL024)
关键词
分子电子学
烷烃硫醇分子
电输运性质
molecular electronics, alkanemonothiol molecule, electronic transport property
