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Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…

We have studied conductance ($\it{g}$) of butanedithiol-linked gold nanoparticle films across a percolation insulator-to-metal transition. As the transition proceeds, electrons become itinerant (i.e. Coulomb charging and kinetic effects are…

The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…

The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders…

Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…

Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules…

We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes. We find the conductance of polyynes an order of magnitude larger compared…

The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface…

We theoretically investigate how the Berry curvature, which arises in multi-band structures when the electrons can be described by an effective single-band Hamiltonian, affects the superconducting properties of two-dimensional electronic…

We report the systematic study of structural, magnetic and electrical transport properties of $Y_{2-x}Bi_xIr_2O_7$ (x = 0.0, 0.1, 0.2, 0.3) pyrochlore iridates. The chemical doping enhances electrical conductivity and antiferromagnetic…

Using a density-functional-based transport method we study the conduction properties of several biphenyl-derived dithiol (BPDDT) molecules wired to gold electrodes. The BPDDT molecules differ in their side groups, which control the degree…

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…

We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…

Shifting the Fermi level of the celebrated $AM_3X_5$ (135) compounds into proximity of flat bands strongly enhances electronic correlations and severely affects the formation of density waves and superconductivity. Our broadband infrared…

The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…

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…

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…

If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…

Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…

We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…