Related papers: Effect of nonadiabatic electronic-vibrational inte…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
We investigate the nonequilibrium population of a vibrational mode in the steady state of a biased molecular junction, using a rate equation approach. We focus on the limit of weak electronic-vibrational coupling and show that, in the…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
The role of local electron-vibration and electron-electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approach…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
We address the connection between negative electronic friction and non-Markovian effects in the nonadiabatic vibrational dynamics of molecules interacting with metal surfaces under nonequilibrium conditions. We show that a generic…
We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…