Related papers: Structure of Si12 Cluster
We discuss an algebraic treatment of four-body clusters which includes both continuous and discrete symmetries. In particular, tetrahedral configurations with T(d) symmetry are analyzed with respect to the energy spectrum, transition form…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
A P-type icosahedral quasicrystal is formed in Au-Al-Yb alloy of which 6-dimensional lattice parameter a6D = 7.448 {\AA}. The composition of the quasicrystal was analyzed to be Au51Al34Yb15. This quasicrystal is formed in as-cast alloys,…
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…
In the spherical coordinate system with the center in the center of the fullerene cage, the spherical coordinates of 20 carbon atoms forming the C20 cage have been calculated.
The conformation space of cyclooctane, a ringlike organic molecule comprising eight carbon atoms, is a two-dimensional algebraic variety, which has been studied extensively for more than 90 years. We propose a cell structure representing…
The band structure of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with indirect band gap of about 2.2 eV. The symmetries of 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…
A numerical simulation of silica aerogels is performed using diffusion-limited cluster-cluster aggregation of spheres inside a cubic box (with periodic boundary conditions). The volume fraction $c$ is taken to be sufficiently large to get a…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
We consider the Poisson cylinder model in ${\mathbb R}^d$, $d\ge 3$. We show that given any two cylinders ${\mathfrak c}_1$ and ${\mathfrak c}_2$ in the process, there is a sequence of at most $d-2$ other cylinders creating a connection…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
Molecular simulations of the self-assembly of cone-shaped particles with specific, attractive interactions are performed. Upon cooling from random initial conditions, we find that the cones self assemble into clusters and that clusters…
Using density functional theory calculations, we study doping of a Cr, Mo, and W atom in boron clusters in the size range of 18-24 atoms and report the finding of metal atom encapsulated fullerene-like cage structures with 20 to 24 boron…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
We produce a detailed map of the perturbed surface density of neutral hydrogen in the outer Milky Way disk demonstrating that the Galaxy is a non-axisymmetric multi-armed spiral. Spiral structure in the southern half of the Galaxy can be…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
We present new and exciting results on our search for large-scale structure at high redshift. Specifically, we have just completed a detailed analysis of the area surrounding the cluster CL0016+16 (z=0.546) and have the most compelling…