Related papers: Semiconducting chains of gold and silver

Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…

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…

Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…

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…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…

Functional materials with high electrical conductivity and optical transmittance are vital for thermally tunable free-space photonic systems. Conventional transparent conductors such as graphene and indium tin oxide are limited by high…

We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…

Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…

Combining ab-initio and self-consistent parametrized tight-binding calculations we analyze the conductance properties of atomic chains of 5d elements like Au, Pt and Ir. It is shown that, in addition to the even-odd parity oscillations…

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…

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…

Stabilization of the Si(553) surface by Au adsorption results in two different atomically defined chain types, one of Au atoms and one of Si. At low temperature these chains develop two- and threefold periodicity, respectively, previously…

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…

Superconductivity in a doped topological insulator (TI) is a very interesting phenomenon and constitute a new finding of the modern day condensed matter physics. Here we have investigated the physical and transport properties of such an…

Electronic transport properties of Au nano-structure are investigated using both experimental and theoretical analysis. Experimentally, stable Au nanowires were created using mechanically controllable break junction in air, and simultaneous…

Unique electronic properties of self-organized Au atom chains on Ge(001) in novel c(8x2) long-range order are revealed by scanning tunneling microscopy. Along the nanowires an exceptionally narrow conduction path exists which is virtually…

Using x-ray diffraction Ghose et al. [Surf. Sci. {\bf 581} (2005) 199] have recently produced a structural model for the quantum-wire surface Si(553)-Au. This model presents two parallel gold wires located at the step edge. Thus, the…

Contrary to the antiferromagnetic and insulating character of bulk NiO, one-dimensional chains of this material can become half-metallic due to the lower coordination of their atoms. Here we present ab initio electronic structure and…

High resolution photoelectron spectra of cold mass selected Cu_n-, Ag_n- and Au_n- with n =53-58 have been measured at a photon energy of 6.42 eV. The observed electron density of states is not the expected simple electron shell structure,…