中文摘要：

考虑分子的振动能级,在简正反应坐标下研究了通过＂金属/分子/金属＂所组成系统的非弹性电流.研究发现非弹性电流传输过程中分子不同带电态的能量的相对位形对Franck-Condon阻滞有较强的影响,进而在理论上分析了分子的稳定态与Franck-Condon阻滞的关系,以及分子内部的振动能量分布、分子与金属电极的相对位置与系统的电流-电压曲线的关系.

英文摘要：

Considering the effect of molecular vibrational levels,inelastic currents through the＂metal /single molecule /metal＂ in the frame of normal vibrational mode are studied. The results show that the Franck-Condon blockage is strongly dependent on the stable energy configuration of molecule in the charge transmission,thus the relation between stationary state and Franck-Condon blockage and the relations of intra molecular vibrational redistribution as well as the relative position of molecule and electrodes to the current-voltage character of the stationary molecule state are further studied theoretically.