Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
Abstract
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The latter mechanism leads to a direct coupling between different electronic states and is referred to as nonadiabatic electronic-vibrational coupling. Employing a perturbative nonequilibrium Green's function approach, we study the influence of nonadiabatic electronic-vibrational coupling in model molecular junctions. Thereby we distinguish between systems with well separated and quasi-degenerate electronic levels. The results show that the nonadiabatic electronic-vibrational interaction can have a significant influence on the transport properties. The underlying mechanisms, in particular the difference between nonadiabatic and adiabatic electronic-vibrational coupling, are analyzed in some detail.
Keywords
Cite
@article{arxiv.1411.5844,
title = {Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions},
author = {A. Erpenbeck and R. Härtle and M. Thoss},
journal= {arXiv preprint arXiv:1411.5844},
year = {2015}
}