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Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monotonic electro-mechanical response in a gold-ferrocene…
Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green functions…
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…
The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
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…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
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…
Using a scanning tunnel microscope or mechanically controlled break junctions, atomic contacts of Au, Pt and Ir are pulled to form chains of atoms. We have recorded traces of conductance during the pulling process and averaged these for a…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…
Recent STM molecular break-junction experiments have revealed multiple series of peaks in the conductance histograms of alkanedithiols. To resolve a current controversy, we present here an in-depth study of charge transport properties of…
One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5d transition metals Au, Pt and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between…