Related papers: Current-induced atomic motion, structural instabil…
The energy dissipation and heat flows associated with the particle current in a system with a molecular junction are considered. In this connection, we determine the effective temperature of the molecular oscillator that is compatible with…
We discuss the use of tunneling electron current to control and catalyze chemical reactions. Assuming the separation of time scales for electronic and nuclear dynamics we employ the Langevin equation for the reaction coordinate. The…
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…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
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…
While heating of a current carrying Ohmic conductors is an obvious consequence of the diffusive nature of the conduction in such systems, current induced cooling has been recently reported in some molecular conduction junctions. In this…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
We study inelastic effects on the electronic current noise in molecular junctions, due to the coupling between transport electrons and vibrational degrees of freedom. Using a full counting statistics approach based on the generalized…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
Electronic current flowing in a molecular electronic junction dissipates significant amounts of energy to vibrational degrees of freedom, straining and rupturing chemical bonds and often quickly destroying the integrity of the molecular…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
The interaction between electronic and nuclear degrees of freedom in single-molecule junctions is an essential mechanism, which may result in the current-induced rupture of chemical bonds. As such, it is fundamental for the stability of…