Related papers: A Molecular Platinum Cluster Junction: A Single-Mo…
We consider electronic transport through a single-molecule junction where the molecule has a degenerate spectrum. Unlike previous transport models, and theories a rate-equations description is no longer possible, and the quantum coherences…
The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The zero-bias transport properties are shown to depend…
We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
Electron transport through a quantum dot coupled to superconducting leads shows a sharp conductance onset when a quantum dot orbital level crosses the superconducting coherence peak of one lead. We study superconducting single electron…
We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
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…
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…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Lateral-hetero structures of atomic layered materials alter the electronic properties of pristine crystals and provide a possibility to produce useful monolayer materials. We reveal that metal-semiconductor-metal lateral-hetero junctions of…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…