Related papers: Stability and structure of atomic chains on Si(111…
Self-assembled arrays of atomic chains on Si(111) represent a fascinating family of nanostructures with quasi-one-dimensional electronic properties. These surface reconstructions are stabilized by a variety of adsorbates ranging from alkali…
The atomic structure of self-assembled quasi-one-dimensional Gd chains on Si(111) has been investigated by low-energy electron diffraction and scanning tunneling microscopy. Based on comparison between Gd and Ca chains we show that this Gd…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
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…
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…
First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Group IV elements Si, Ge, Sn and Pb. We find that zigzag…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
A new structural model for the Si(111)5x2-Au reconstruction is proposed and analyzed using first-principles calculations. The basic model consists of a "double honeycomb chain" decorated by Si adatoms. The 5x1 periodicity of the honeycomb…
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…
We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…
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…