The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime

摘要: We present here a systematic theoretical study on the effect of Duschinsky rotation charge transport properties molecular junctions in sequential tunneling regime. In simulations we assume that only two electronic charging states each coupled to dimensional vibrational potential energy surface (PES) are involved process. The is accounted by varying rotational angle between sets displaced PESs. Both harmonic and anharmonic Morse have been considered for cases intermediate strong electron–vibration couplings. Our calculations show inclusion can significantly change junction. Such an makes otherwise symmetric Coulomb diamond become asymmetric potentials. Depending rotation, low bias current could be suppressed or enhanced. This particularly prominent Franck–Condon (FC) blockade regime where coupling strong. These changes caused variation FC factors which closely related PESs For junction with potentials, much more complicated. amplitude shape dependent whole range from 0 2π. One interesting result π (and also π/2 certain cases) diamonds even formed intrinsically potential. results important interpretation experimental observations.