Related papers: The three-center two-positron bond
The dielectric properties of noncrystalline hafnium silicon oxynitride (HfSiON) films with a variety of atomic compositions were investigated. The films were deposited by reactive sputtering of Hf and Si in an O, N, and Ar mixture ambient.…
We consider a Hamiltonian chain of weakly coupled anharmonic oscillators. It is well known that if the coupling is weak enough then the system admits families of periodic solutions exponentially localized in space (breathers). In this paper…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
The electron-electron correlation term in two-atomic collision is the most important, most difficult term to obtain the effective interatomic potential. Generally the H and H collision is a four center problem. It is extremely difficult to…
Three quantum particles with on-site repulsion and nearest-neighbour attraction on a one-dimensional lattice are considered. The three-body Schroedinger equation is reduced to a set of single-variable integral equations. Energies of…
The Configuration Interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s^22s2p 3Po) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree…
Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled…
Superconductivity is a fascinating example of how "more is different". It is due to electrons binding into bosonic Cooper pairs, which exhibit coherent behavior across a macroscopic sample. Finding the mechanism responsible for this binding…
We show that polaritons in an array of interacting micro-cavities with strong atom-photon coupling can form a two-component Bose-Hubbard model. Both polariton species are thereby protected against spontaneous emission as their atomic part…
The present {\em ab initio} study shows that in BaBiO$_3$, Bi$^{3+}$ sites can trap two holes from the valence band to form Bi$^{5+}$ cations. The trapping is accompanied by large local lattice distortions, therefore the composite particle…
The goal of this article is twofold. First, we investigate the linearized Vlasov-Poisson system around a family of spatially homogeneous equilibria in $\mathbb{R}^3$ (the unconfined setting). Our analysis follows classical strategies from…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Instability of electron-positron vacuum in strong electric fields is studied. First, falling to the Coulomb center is discussed at $Z>137/2$ for a spinless boson and at $Z>137$ for electron. Then, focus is concentrated on description of…
We study formation of rotating three-dimensional high-order solitons (azimuthons) in Bose Einstein condensate with attractive nonlocal nonlinear interaction. In particular, we demonstrate formation of toroidal rotating solitons and…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
We use molecular dynamics simulations to explore the impact of a non-ionic solvent on the structural and capacitive properties of supercapacitors based on an ionic liquid electrolyte and carbon electrodes. The study is focused on two pure…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…