Related papers: Conductance of a hydrogen molecule
A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
Using molecular dynamics simulation, we investigate transport properties of a classical two-dimensional electron system confined in a microchannel with a narrow constriction. As a function of the confinement strength of the constriction,…
Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…
Notwithstanding the discreteness of metallic constrictions, it is shown that the finite elasticity of stable, single-atom gold constrictions allows for a continuous and reversible change in conductance, thereby enabling observation of…
The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable discrete stochastic site-binding models. It is shown that the interaction potential between molecules and the channel has a strong effect…
Conductance switching has been reported in many molecular junction devices, but in most cases has not been convincingly explained. We investigate conductance switching in Pt/stearic acid monolayer/Ti devices using pressure-modulated…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
We consider transport through a one-dimensional conductor subject to an external periodic potential and connected to non-interacting leads (a "Mott quantum wire"). For the case of a strong periodic potential, the conductance is shown to…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the…