Theory of nano-link molecules

基于非平衡绿色函数方法，采用第一性原理密度泛函方法，发展了分子输运的理论方法，并应用各种重要的有机分子桥与电极形成纳米连接。通过这些研究，阐明了分子电子输运的基本机理和性质。阐明了涉及分子振动激发的非弹性电子隧穿的重要特征，奠定了非弹性隧穿光谱的基础。发展了电子运动与分子振动相互作用的处理方法，并以此研究了生热和热传导问题。阐明了从相干输运到耗散输运的转变机制。

Theoretical approaches of molecular transport were developed based on the non-equilibrium green's function method using the first-principles density functional method, and applied various important organic molecular bridges forming nano-links with electrodes. By these studies, fundamental mechanism and properties of the electron transport of molecules were elucidated. Important features of inelastic electron tunneling involving the excitation of molecular vibration have been clarified and bases of inelastic tunneling spectroscopy have been established. The method treating the interaction between the electron motion and molecular vibration was developed, and with it the issues of heat generation and thermal conduction were researched. The mechanism of the transition from the coherent transport to the dissipative transport has been also clarified.