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We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum wires in the process of their elongation, based on first-principles molecular-dynamics simulations…
We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two…
We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…
We have designed and synthesized five azulene derivatives containing gold- binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance…
In this paper the influence of adsorbed hydrogen on the behavior of gold nanojunctions is investigated. It is found, that the hydrogen environment has a strong effect on the conductance of atomic-sized gold junctions, which is markedly…
First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire…
We induce superconductivity by proximity effect in thin layers of gold and study the number of conduction channels which contribute to the current in one-atom contacts and atomic wires. The atomic contacts and wires are fabricated with a…
The localization lengths of ultrathin disordered Au and Ag nanowires are estimated by calculating the wire conductances as functions of wire lengths. We study Ag and Au monoatomic linear chains, and thicker Ag wires with very small cross…
Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H$_2$ dissociation on a gold atomic wire and the electronic current supported by the gold wire. The…
This lecture note reviews a variety of transport and thermodynamic measurements of electron decoherence time in low-dimensional conductors at low temperature. The mechanism of dephasing by electron interaction mediated by an arbitrarily…
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…
The electron transport through the parabolic quantum wire placed in longitudinal magnetic field in the presence of the system of short-range impurities inside the wire is investigated. Using approach based on the zero-range potential theory…
The influence of the interference of electron waves, which were scattered by single impurities, on nonlinear quantum conductance of metallic microconstrictions (as was recently investigated experimentally) is studied theoretically. The…
We investigate the effects of impurity scattering on the conductance of metallic carbon nanotubes as a function of the relative separation of the impurities. First we compute the conductance of a clean (6,6) tube, and the effect of model…
We review recent experimental progress on the saturation problem in metallic quantum wires. In particular, we address the influence of magnetic impurities on the electron phase coherence time. We also present new measurements of the phase…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…
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…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
We use the non-equilibrium Green's function formalism along with a self-consistent Hartree-Fock approximation to numerically study the effects of a single impurity and interactions between the electrons (with and without spin) on the…
This paper develops a scattering theory to examine how point impurities affect transport through quantum wires. While some of our new results apply specifically to hard-walled wires, others--for example, an effective optical theorem for…