Related papers: Molecular junctions in the Coulomb blockade regime…
We consider a tunnel junction formed between a fixed electrode and an oscillating one. Accumulation of the charge on the junction capacitor induces a force on the nano-mechanical oscillator. The junction is voltage biased and connected in…
The quantum transport through nanoscale junctions is governed by the charging energy $U$ of the device. We employ the recently developed scattering-states numerical renormalization group approach to open quantum systems to study…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We investigated the peculiarities of non-equilibrium charge configurations in the system of two strongly coupled quantum dots (QDs) weakly connected to the reservoirs in the presence of Coulomb correlations. We revealed that total electron…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
In this article, we combine the modified electrostatics of a one-dimensional transistor structure with a quantum kinetic formulation of Coulomb interaction and nonequilibrium transport. A multi-configurational self-consistent Green's…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
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…
We investigate non-equilibrium transport properties of a quantum dot in the Coulomb blockade regime under the condition of negligible inelastic scattering during the dwelling time of the electrons in the dot. Using the quantum kinetic…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
We describe two experiments to study the influence of fluctuations in the electron charge on the transport properties of a quantum dot. First, we scan a device from single- to double quantum-dot behavior by varying the conductance of a…
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…
We study the transport properties of a four-terminal corner junction made by etching a two- dimensional topological insulator to form a quantum point contact (QPC). The QPC geometry enables inter-boundary tunneling processes allowing for…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…
The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an…