分子结的非弹性隧道谱和电子-振动的耦合

Inelastic Tunneling Spectroscopy and Electron-Vibrational Coupling of Molecular Junctions

研究了分子结的非弹性隧道谱,给出了基于微扰理论近似的非平衡格林函数.深入研究了非弹性隧道谱和电子-振动耦合常数的相互关系.同时,还计算了OPV和OPE分子结的IETS,计算结果与有关的实验结果具有很好的可比性.

On the basis of the nonequilibrium Green＇s function theory and perturbation theory, an lETS formalism is developed. In the formalism, the nonequilibrium Green＇s function of a molecular junction is separated into contributions from the elastic and inelastic electron tunneling, respectively. And lETS is directly related to the electron-vibrational coupling constant. The formalism provides insights into the mechanism of active vibrational modes for IETS. By applying the Gaussian 03 and DUSHIN programs to our formalism, the IETS of molecular junctions of oligo （ phenylene vinylene） and oligo （ phenylene ethynylene） are calculated, and good agreement between the calculation results and experimental measurements is observed.