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

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.