Related papers: Motor effect in electron transport through a molec…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
The inertia of trapping and detrapping of nonequilibrium charge carriers affects the electrochemical and transport properties of both bulk and nanoscopic structures in a very peculiar way. An emerging memory response with a hysteresis in…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
A great endeavor has been undertaken to engineer molecular rotors operated by an electrical current. A frequently met operation principle is the transfer of angular momentum taken from the incident flux. In this paper we present an…
We investigate the effects of local vibrational excitations in the nonsymmetrized current noise $S(\omega)$ of a nanojunction. For this purpose, we analyze a simple model - the Holstein model - in which the junction is described by a single…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
We consider the radiation of angular momentum (AM) from current-carrying molecular junctions. Using the nonequilibrium Green's function method, we derive a convenient formula for the AM radiation and apply it to a prototypical benzene…
Commercially successful magnetic tunnel junction can harness the unmatched capabilities of molecular device elements by solving decade-old fabrication issues. Utilization of magnetic tunnel junction as a testbed for molecules also enables…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Single-molecule electronics has been envisioned as the ultimate goal in the miniaturisation of electronic circuits. While the aim of incorporating single-molecule junctions into modern technology still proves elusive, recent developments in…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a non-magnetic mean of controlling localized magnetic moments through spin-orbit torques (SOT). The…