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Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
We study the current through molecular films as a function of orientation of the molecules in the film with respect to electrodes. It may change by more than an order of magnitude, depending on the angle between the axis of the molecules…
Electron tunneling through mesoscopic metallic grains can be treated perturbatively only provided the tunnel junction conductances are sufficiently small. If it is not the case, fluctuations of the grain charge become strong. As a result…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
We provide a simple set of rules for predicting interference effects in off-resonant transport through single-molecule junctions. These effects fall in two classes, showing respectively an odd or an even number of nodes in the linear…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
Charge transfer through nanoscale junctions connecting metallic leads with quantum dots or single molecules is often described within an open system formulation in terms of Redfield theory. Under non-equilibrium conditions, the usually…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
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…
In many composites the electrical transport takes place only by tunneling between isolated particles. For a long time it was quite a puzzle how, in spite of the incompatibility of tunneling and percolation networks, these composites conform…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…
Gate-tunable Josephson junctions (JJs) are the backbone of superconducting classical and quantum computation. Typically, these systems exploit low charge concentration materials, and present technological diffculties limiting their…
Dream of developing molecule-based logic and memory device is more than 70-year-old. Presently, molecule-based devices are also considered for quantum computation hardware. The recent studies have shown the molecule connected to metal leads…
In molecular charge transport, transition voltage spectroscopy (TVS) holds the promise that molecular energy levels can be explored at bias voltages lower than required for resonant tunneling. We investigate the theoretical basis of this…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…