Related papers: Rate-equation calculations of the current flow thr…
In this work we numerically calculate the electric current through three kinds of DNA sequences (telomeric, \lambda-DNA, and p53-DNA) described by different heuristic models. A bias voltage is applied between two zig-zag edged graphene…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
Devices for nano- and molecular size electronics are currently a focus of research aimed at an efficient current rectification and switching. A few generic molecular scale devices are reviewed here on the basis of first-principles and model…
The passage of DNA through a nanopore can be effectively decomposed into two distinct phases, docking and actual translocation. In experiments each phase is characterized by a distinct current signature which allows the discrimination of…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
A current constrained approach is proposed to calculate negative differential conductance in molecular nano-junctions. A four-site junction is considered where a steady-state current is forced by inserting only the two central sites within…
We investigate quantum transport characteristics of a ladder model, which effectively mimics the topology of a double-stranded DNA molecule. We consider the interaction of tunneling charges with a selected internal vibrational degree of…
We report transport properties and particle current rectification operation in a double-stranded tight-binding ladder network within non-equilibrium Green's function (NEGF) formalism that can easily be generalized in multi-stranded systems.…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
Electronic-vibrational coupling in single-molecule junctions may result in current-induced bond rupture and is thus an important mechanism for the stability of molecular junctions. We use the hierarchical quantum master equation (HQME)…
We investigate the non-equilibrium mechanical motion of double-stranded DNA in a molecular junction under electronic current using Keldysh-Langevin molecular dynamics. Non-equilibrium electronic force reshapes the effective potential energy…
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…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
A strict method is used to calculate the current-voltage characteristics of a double-stranded DNA. A more reliable model considering the electrostatic potential drop along an individual DNA molecular wire between the contacts is considered…
The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime. Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic…
We study the dynamics of the electron current in nanodevices where there are time-varying components and interactions. These devices are a nanojunction attached to heat baths and with dynamical electron-phonon interactions and a…
The analytical theory for the voltage-current characteristics of the large inductance (L>100 pH) high-T_c DC SQUIDs that has been developed previously is consistently compared with the computer simulations and the experiment. The…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
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…
From first-principles approaches, we illustrate that the current-induced forces and the selection rule for inelastic effects are highly relevant to the current density in an asymmetric molecular junction. The curved flow of current…