中文摘要：

基于密度泛函理论研究了双分子结电输运性质，通过控制苯乙炔低聚物（ope）双分子结中分子间的距离探究分子间的耦合效应对电输运性质的影响。发现双分子结中的两个分子以并联的方式进行电荷输运，并且随着分子间距离的增加，分子间的π-π相互作用类型依次从面面堆积、偏移堆积到边面堆积变化，而分子间的耦合作用从直接耦合和电极作为中介的间接耦合并存转变到主要存在间接耦合，这个变化导致电导下降了约一个数量级。

英文摘要：

In this work we investigate the electrical transport properties of bimolecular junction based on the density functional theory and explore the intermolecular coupling effect of Phenylacetylene Oligomer molecular （ope） on electronic transport in bimolecular junctions by controlling the distance of molecules. It is revealed that the charge transport way of two molecules is parallel connection in bimolecular junction. The “π-π” interaction types between the two molecules range from face to face stacking, offset stacking, to edge to face stacking with the increase of the distance, in turn. So the coupling interaction between molecules changes from direct coupling to the coexistence of direct coupling and indirect coupling mediated by the electrodes, and to pure indirect coupling, which leads to the conductance decreased by about one order of magnitude.