Related papers: Electron transport through a diatomic molecule
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
The fully self-consistent non-equilibrium Green functions (NEGFs) approach to the quantum transport is developed for the investigation of one-dimensional nano-scale devices. Numerical calculations performed for resonant tunneling diodes…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We consider a single molecule circuit embedded into solvent. The Born dielectric solvation model is combined with Keldysh nonequilibrium Green's functions to describe the electron transport properties of the system. Depending on the…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
We derive a formula for the current through an interacting quantum dot coupled to two supercouducting leads, using the non-equilibrium Green's function formalism. It is shown that the formula takes an especially simple form, when the…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…
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…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
On the basis of the Keldysh method of non-equilibrium systems, we develop a theory of electron tunneling in normal-metal/superconductor junctions. By using the tunneling Hamiltonian model (being appropriate for the tight-binding systems),…
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…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…