分子结点电子输运性质的理论研究

Theoretical study of the electron transport in the molecular contact

采用基于密度泛函理论的非平衡态格林函数方法,研究了Pt-H2微结点在平衡态和低偏压下的电子输运行为,考察了电极-分子耦合形貌对结点输运性质的影响,并采用费曼路径概念从结点局域轨道出发分析了其输运特性.发现H2分子的反键轨道可以参与结点的低偏压电子输运,偏压可以通过改变系统局域分子轨道来影响其输运性质.

Based on the density functional theory（DFT） and non-equilibrium Green function（NEGF） method,we present calculations of the electron transport properties of a hydrogen molecule contacting two Pt micro-electrodes.The conductance we obtained agrees well with that of the experiment.The conceptual picture of Feynman path is used to explain our result.The local states of the contact are related to the peaks of the transmission spectrum.