Related papers: Charge transfer through molecular junctions within…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The submitted Comment is based on using an isolated quantum dot approach to discuss the situation where the coupling to the leads is considerable (not negligible). This finite lead coupling is the situation in most molecular transport…
The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under…
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Quantum percolation describes the problem of a quantum particle moving through a disordered system. While certain similarities to classical percolation exist, the quantum case has additional complexity due to the possibility of Anderson…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
The coherent quantum dynamics of an electron in the quantum-dot ring structure under the resonant electromagnetic pulse is studied theoretically. A possibility of the selective electron transfer between any two dots is demonstrated. The…
We propose a general framework that unifies the point of view of counting statistics of transmitted (fermionic) charges as it is commonly used in the quantum transport community to the point of view of counting statics of phonons (bosons)…
The voltage dependence of nanoelectromechanical effects in a system where the quantized mechanical vibrations of a quantum dot are coupled to coherent tunneling of electrons through a single level in the dot is studied. It is found that…
The puzzling behavior of the transition phase through a quantum dot can be understood in a natural way via a formation of the electron molecule in the quantum dot. In this case the resonance tunneling takes place through the…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We present a numerically exact study of charge transport and its fluctuations through a molecular junction driven out of equilibrium by a bias voltage, using the Inchworm quantum Monte Carlo (iQMC) method. After showing how the technique…
We propose a random matrix theory to describe the influence of a time-dependent external field on electron transport through open quantum dots. We describe the generation of the current by an oscillating field for the dot, connected to two…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform…