Related papers: Energy-based Structure Prediction for d(Al70Co20Ni…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
We examine a new method for predicting the atomization energies of Au13+ clusters by a nonlinear regression model using interatomic and centroid distances as descriptors to improve the efficiency of density-functional theory calculations.…
We explore the behavior of two-dimensional patchy colloidal particles with 8 or 10 symmetrically arranged patches by employing Monte-Carlo simulations. The particles interact according to an isotropic pair potential that possesses only one…
It is shown that the covering approach with a single decagonal prototile can be transformed into a hexagon, boat and star tiling. Particularly, the atomic decoration recently proposed by Cockayne and Widom (Phys. Rev. Lett. 81, 598 (1998))…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
{We study in some details the statistical properties of the turbulent 2-phase interstellar atomic gas.{We present high resolution bidimensional numerical simulations of the interstellar atomic hydrogen which describe it over 3 to 4 orders…
Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…
Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…
The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…
Single cluster covering approach provides a plausible mechanism for the formation and stability of octagonal and decagonal quasiperiodic structures. For dodecagonal quasiperiodic pattern such a single cluster covering scheme is still…
Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen…
Quasicrystals provide a fascinating class of materials with intriguing properties. Despite a strong potential for numerous technical applications, the conditions under which quasicrystals form are still poorly understood. Currently, it is…
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,…
Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…
Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…