Electronic transport through molecular junctions with nonrigid molecule-leads coupling.
The Landauer-type formulation of current through a molecular junction with electronic-nuclear coupling introduced by Troisi et al. [J. Chem. Phys. 118, 6072 (2003)] is generalized to account for the dependence of the molecule-leads coupling terms on the nuclear coordinates. Although this electronic-nuclear coupling is external to the molecule there is no need to extend the molecular subspace when projection operators are employed for calculations of the current through the junction. A test case of a conductor with vibrating contacts to the leads is studied numerically. It is demonstrated that contact vibrations lead to inelastic contributions to the current and to characteristic features in the I-V curve and its derivatives, similar to the ones observed for internal (molecular) electronic-nuclear coupling.
Caspary Toroker
Maytal
M
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel.
Peskin
Uri
U