Related papers: Microscopic study of electrical transport through …
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Electronic transport characteristics through a single phenalenyl molecule sandwiched between two metallic electrodes are investigated by the use of Green's function technique. A parametric approach, based on the tight-binding model, is used…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
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…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
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…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
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…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…
Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a…
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…
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…