Related papers: Coherent Relation between Structure and Conduction…

We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…

The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…

We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls…

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…

We present first principles calculations based on density functional theory for the conductance of monatomic Al wires between Al(111) electrodes. In contrast to the even-odd oscillations observed in other metallic wires, the conductance of…

Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking. At room temperature they are found to spin, what explains…

Electronic structure calculations for atomic wire of metals like Al, Ga and In are performed for a patterned dihydrogeneted Si(001):1 $\times$ 1 in search of structures with metallic behavior. The dihydrogeneted Si(001) is patterned by…

We present first-principles calculations for the transport properties of monoatomic Al wires sandwiched between Al(100) electrodes. The conductance of the monoatomic Al wires oscillates with the number of the constituent atoms as a function…

Electronic transport at finite voltages in free-standing gold atomic chains of up to 7 atoms in length is studied at low temperatures using a scanning tunneling microscope (STM). The conductance vs voltage curves show that transport in…

We present series of first-principles calculations for both pure and hydrogen contaminated gold wire systems in order to investigate how such impurities can be detected. We show how a single H atom or a single H2 molecule in an atomic gold…

We analyze spin-dependent energetics and conductance for one dimensional (1D) atomic carbon wires consisting of terminal magnetic (Co) and interior nonmagnetic (C) atoms sandwiched between gold electrodes, obtained employing…

We study the electrical and transport properties of monoatomic Mo wires with different structural characteristics. We consider first periodic wires with inter-atomic distances ranging between the dimerized wire to that formed by equidistant…

We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…

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…

Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire…

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…

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…

We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…

We study the stability of conductance oscillations in monatomic sodium wires with respect to structural variations. The geometry, the electronic structure and the electronic potential of sodium wires suspended between two sodium electrodes…

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,…