Related papers: Structural fuzziness of large gold clusters
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
The properties of cold Bose gases at unitarity have been extensively investigated in the last few years both theoretically and experimentally. In this paper we use a family of interactions tuned to two-body unitarity and very weak…
Motivated by the existence of hierarchies of structure in the Universe, we present four new families of exact initial data for inhomogeneous cosmological models at their maximum of expansion. These data generalise existing black hole…
In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…
Dense QCD at zero temperature with a large number of colors is a crystal. We show that in the holographic dual description, the crystal is made out of pairs of dyons with $e=g=\pm 1$ charges in a salt-like arrangement. We argue that with…
We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
The evolution of the magnetic moment in iron clusters containing 20 to 400 atoms is investigated using first-principles numerical calculations based on density-functional theory and real-space pseudopotentials. Three families of clusters…
We report on first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with Superheavy Elements,…
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…
We study the property of alpha-aggregates on a soap bubble shape within a microscopic framework, which takes full account of the Pauli principle. Our special attention is payed to the Coulomb energy for such an exotic shapes of nuclei, and…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
The core structure of galaxy clusters is fundamentally important. Even though self-gravitating systems have no stable equilibrium state due to their negative heat capacity, numerical simulations find density profiles which are universal in…
Clusters of galaxies are self-gravitating systems of mass ~10^14-10^15 Msun. They consist of dark matter (~80 %), hot diffuse intracluster plasma (< 20 %) and a small fraction of stars, dust, and cold gas, mostly locked in galaxies. In most…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
We demonstrate a remarkable equivalence in structure measured by total X-ray scattering methods between very small metallic nanoparticles and bulk metallic glasses (BMGs), thus connecting two disparate fields, shedding new light on both.…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…