Related papers: Zigzag equilibrium structure in monatomic wires
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…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
The authors introduce a geometry for ultrathin Au and Ag wires that ab initio calculations indicate to be more stable than previously considered planar geometries for these systems, by about 0.1 eV per atom. This structure is insulating for…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Two-dimensional (2D) metallic lattices with kagome topology provide a unique platform for exploring the interplay between geometric frustration, reduced coordination, and lattice stability in elemental systems. Motivated by the recent…
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…
The Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent photoemission experiments on this system (Nature 402, 504…
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…
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…
Using first principles simulations we perform a detailed study of the structural, electronic and transport properties of monoatomic platinum chains, sandwiched between platinum electrodes. First we demonstrate that the most stable atomic…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Bettini et al. [Nature Nanotech 1, 182 (2006)] reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). Different contents of Au and Ag were observed in the chains from what found…
It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the…
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…
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…
Quantum corrections to the conductivity allow experimental assessment of electronic coherence in metals. We consider whether independent measurements of different corrections are quantitatively consistent, particularly in systems with…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
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…