Related papers: Structure of aluminum atomic chains
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 have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
We report experiments on aluminum nanowires in ultra-high vacuum at room temperature that reveal a periodic spectrum of exceptionally stable structures. Two "magic" series of stable structures are observed: At low conductance, the formation…
The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…
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…
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,…
In this paper we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains using first-principles pseudopotential plane wave calculations. Periodic linear, dimerized linear and planar…
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…
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…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
Mn has been found to self-assemble into atomic chains running perpendicular to the surface dimer reconstruction on Si(001). They differ from other atomic chains by a striking asymmetric appearance in filled state scanning tunneling…
Self-assembly of structures from vertically aligned, charged dust particle bundles within a glass box placed on the lower, powered electrode of a RF GEC cell were produced and examined experimentally. Self-organized formation of…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…
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…
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…
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 atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\times 2$ structure, in which…
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…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…