Related papers: Theoretical study of the charge transport through …
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
Recent experiments demonstrate a temperature control of the electric conduction through a ferrocene-based molecular junction. Here we examine the results in view of determining means to distinguish between transport through single-particle…
We report results of theoretical studies of thermoelectric efficiency of single-molecule junctions with long molecular linkers. The linker is simulated by a chain of identical sites described using a tight-binding model. It is shown that…
We demonstrate the reversible in situ photoreduction of molecular junctions of phosphomolybdate [PMo12O40]3- monolayer self-assembled on flat gold electrodes, connected by the tip of a conductive atomic force microscope. The conductance of…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
The resonant tunneling model is the simplest model for describing electronic transport through nanoscale objects like individual molecules. A complete understanding includes not only charge transport but also thermal transport and their…
It was recently suggested that molecular junctions would be excellent elements for efficient and high-power thermoelectric energy conversion devices. However, experimental measurements of thermoelectric conversion in molecular junctions…
We investigate transport in a granular metallic system at large tunneling conductance between the grains, $g_T\gg 1$. We show that at low temperatures, $T\leq g_T\delta $, where $\delta$ is the single mean energy level spacing in a grain,…
We study electron transport through C60 molecules in the Kondo regime using a mechanically controllable break junction. By varying the electrode spacing, we are able to change both the width and height of the Kondo resonance, indicating…
We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfer at the leads and into the freestanding section gives rise…
Weakly coupled molecular junctions are an active and important field of research as they exhibit various non-linear transport phenomena. We have investigated the carrier transport through weakly coupled B2C2N2H6 molecules using quantum…
We develop a theory of the conductance of a quantum dot connected to two leads by single-mode quantum point contacts. If the contacts are in the regime of perfect transmission, the conductance shows no Coulomb blockade oscillations as a…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
The tunneling transport theory developed in Phys. Rev. B {\bf 76}, 115102 (2007) is applied to molecular devices made of alkyl chains linked to gold electrodes via amine groups. Using the analytic expression of the tunneling conductance…
Recently, electron transport along chiral molecules has been attracting extensive interest and several intriguing phenomena have been reported in recent experiments, such as the emergence of zero-bias conductance peaks upon the adsorption…
Understanding the transport characteristics at the atomic limit is the prerequisite for futuristic nano-electronic applications. Among various experimental procedures, mechanically controllable break junction (MCBJ) is one of the well…
For investigation of electron transport on the nanoscale, a system possessing a simple to interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date the majority of experiments and…
Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions, both before the formation, and after the rupture of the junctions. Two dimensional…