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.

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• Hierarchical Quantum Master Equation Approach to Electronic-Vibrational Coupling in Nonequilibrium Transport through Nanosystems
• Quantum Engines and Refrigerators
• Current-induced atomic motion, structural instabilities, and negative temperatures on molecule-electrode interfaces in electronic junctions
• Current-induced dissociation in molecular junctions beyond the paradigm of vibrational heating: The role of anti-bonding electronic states
• Universal approach to quantum thermodynamics of strongly coupled systems under nonequilibrium conditions and external driving
• Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport
• Non-Adiabatic Effects of Nuclear Motion in Quantum Transport of Electrons: A Self-Consistent Keldysh-Langevin Study
• Role of Nearly-Degenerate Vibrational Modes in Electron Transport through a Molecular Junction
• Simulating electron-vibron energy transfer with quantum dots and resonators