Related papers: Beryllium-dihydrogen complexes on nanostructures
The thermodynamics of several reactions involving atomic and molecular hydrogen with group-III acceptors is investigated. The results provide a first-principles-level account of thermally- and carrier-activated processes involving these…
We study the properties of a capacitive 13.56 MHz discharge properties with a mixture of Ar/C2H2 taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for…
Single crystalline faceted Pd nanoparticles attached to a sapphire substrate were fabricated employing the solid state dewetting method. The as-dewetted nanoparticles tested in compression exhibited all features of dislocation…
The symmetry of the Periodic Table makes it possible to predict certain properties of similar elements and compounds using one of them as a template. Magnesium diboride, MgB2, presents a useful template in the search for similar materials.…
While most of the rare earth metals readily form trihydrides, due to increased stability of the filled 4f electronic shell for Yb(II), only YbH$_{2.67}$, formally corresponding to Yb$^{\rm II}$(Yb$^{\rm III}$H$_4$)$_2$ or Yb$_3$H$_8$,…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
The possibility of the formation of an electron-hole liquid in the type II heterostructures based on monolayers (bilayers) of transition metal dichalcogenides is considered. It is indicated that additional valleys in the conduction band,…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
The comment to article "Coexistence of Diamagnetism and Vanishingly Small Electrical Resistance at Ambient Temperature and Pressure in Nanostructures" shows the role of local electron pairing and Bose-Einstein-Condensation of pairs for…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
Molecular hydrogen (H2) is the main constituent of the gas in the planet-forming disks that surround many PMS stars. H2 can be incorporated in the atmosphere of the giant planets. HD has been detected in a few disks and can be considered…
A complex study of aging kinetics for both coarse-grained and nanostructured by severe plastic deformation Cu -- 2 wt% Be alloy is reported. It is shown that aging of a coarse-grained alloy leads to continuous formation of nanosized CuBe…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…