Related papers: Electrostatic potential profiles of molecular cond…

We characterize the motion of charged as well as neutral tracers, in an electrolyte embedded in a varying section channel. We exploit a set of systematic approximations that allows us to simplify the problem, yet capturing the essential of…

We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…

We propose a new mechanism to alter the nature of the potential barriers when a biased Brownian particle under goes a constrained motion in narrow, periodic channel. By changing the angle of the external bias, the nature of the potential…

The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…

The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…

We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…

We show that the interaction constant governing the long-range electron-electron interaction in a quantum wire coupled to two reservoirs and capacitively coupled to a gate can be determined by a low frequency measurement. We present a…

A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…

We report on a model of polymer nanocomposites with fibrous fillers which explicitly considers the microscopic filler features and replicates the composites as random distributions of particles interconnected via electron tunneling. By…

We examine theoretically porous membranes in aqueous mixtures. We show that large membrane pores can be reversibly gated from `off' (co-solvent-rich, poor conductor of ions and other solutes) to 'on' (water-rich, good conductor) states by…

A polymer chain confined in nano-scale geometry has been used to investigate the underlying mechanism of Nuclear Pore Complex (NPC), where transport of cargoes is directional. It was shown here that depending on the solvent quality (good or…

We characterize the dynamics of a $z-z$ electrolyte embedded in a varying-section channel. In the linear response regime, by means of suitable approximations, we derive the Onsager matrix associated to externally enforced gradients in…

Capacitance-voltage (C-V) characteristics are important for understanding fundamental electronic structures and device applications of nanomaterials. The C-V characteristics of graphene nanoribbons (GNRs) are examined using self-consistent…

We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…

Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…

Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…

Ultrafast laser micromachining can be used to promote diamond graphitisation, enabling the creation of electrically conductive wires embedded in the diamond matrix. In this context, the presence of a potential barrier in the conductivity of…

Ionic currents accompanying DNA translocation strongly depend on molarity of the electrolyte solution and the shape and surface charge of the nanopore. By means of the Poisson-Nernst-Planck equations it is shown how conductance is modulated…

We briefly review the physics of electronic phases in low dimensional conductors. We begin by introducing the properties of the one-dimensional electron gas model using bosonization and renormalization group methods.We then tackle the…

We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…