单分子器件与电极间耦合界面对电子传输的影响

利用自恰tight-binding 理论，对由phenalenyl分子构成的全对称三电极纳米单分子器件的电子传导特性进行了理论研究. 通过改变电极与分子界面上的耦合，得出了分子与原子线电极间耦合强度变化对电子传输的影响. 结果显示电子通过phenalenyl分子器件的概率随着分子与电极的耦合强度变弱而减小. 当耦合强度变大时，不仅电子通过phenalenyl分子器件的概率变大，而且在较宽的能带内电子都可以通过phenalenyl分子. 所得结果还揭示出在特定的能区，对称三电极phenalenyl分子可以构成一个无源正负能量开关器件的新特性.

Dependence of electronic-transport sensitivity on the coupling between single molecule and atomic-chain electrode

The electronic transport sensitivity depending on the coupling interface between a phenalenyl molecule and atomic chain lead in three-electrode single-molecular device is theoretically modeled and studied using self-consistent tight-binding method. Electronic transmission probabilities are obtained by changing the hopping integral on the interface. The result shows that the electron transmission probability lowers as the coupling strength becomes weak. Not only the transmission probability shows high peaks, but also the transmission energy bands become wider as the coupling strength increases. A novel property of the symmetrical three-electrode phenalenyl molecule device acting as a good plus-minus energy switch without source is discovered.