Related papers: Amine-Gold Linked Single-Molecule Junctions: Exper…
We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Electronic conduction at the atomic scale can be described by Landauer's formalism. In single atom point contacts of noble metals like Au and Ag, there is just one channel open between both electrodes and the conductance is very close to…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
We have investigated the transmission of electrons and holes through interfaces between superconducting aluminum (Tc = 1.2 K) and various normal non-magnetic metals (copper, gold, palladium, platinum, and silver) using Andreev-reflection…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
We study the conduction of a {\sl N~-~Sm~-~S} junction, where {\sl Sm} is a strongly disordered semiconductor. The differential conductance $dI/dV$ of this {\sl N~-~Sm~-~S} structure is predicted to have a sharp peak at $V=0$. Unlike the…
Using the break junction (BJ) technique we show that Au(RS)2 units play a significant role in thiol-terminated molecular junctions formed on gold. We have studied a range of thiol-terminated compounds, either with the sulfur atoms in direct…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of…
We present a microscopic model for calculating the AC conductivity of a finite length line junction made up of two counter or co-propagating single mode quantum Hall edges with possibly different filling fractions. The effect of…
We have investigated the transport properties of one-dimensional (1D) constrictions defined by split-gates in high quality GaAs/AlGaAs heterostructures. In addition to the usual quantized conductance plateaus, the equilibrium conductance…
Our previous point-contact Andreev reflection studies of the heavy-fermion superconductor CeCoIn$_5$ using Au tips have shown two clear features: reduced Andreev signal and asymmetric background conductance [1]. To explore their physical…
Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…
We describe the proximity effect in a short disordered metallic junction between three superconducting leads. Andreev bound states in the multi-terminal junction may cross the Fermi level. We reveal that for a quasi-continuous metallic…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…