Related papers: The three-center two-positron bond
Based on the results of accurate variational calculations we demonstrate stability of the five-body negatively charged ions $a^{+} b^{+} \mu^{-} e^{-} e^{-}$. Each of these five-body ions contains two electrons $e^{-}$, one negatively…
The effect of polaron formation on the ground state of excitons, trions and biexcitons confined in CsPbBr$_3$ nanocrystals is studied in the framework of effective mass Hamiltonians, using a Haken-like (Bajaj) potential for carrier-phonon…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Positron binding energies in the negative ions H$^-$, F$^-$, Cl$^-$ and Br$^-$, and the closed-shell atoms Be, Mg, Zn and Ca, are calculated via a many-body theory approach developed by the authors [J.~Hofierka \emph{et al.} Nature~{\bf…
The structure of the unnatural parity states of PsH, LiPs, NaPs and KPs are investigated with the configuration interaction and stochastic variational methods. The binding energies (in hartree) are found to be 8.17x10-4, 4.42x10-4,…
The formation of positive ions of antihydrogen $\bar{\rm{H}}^+$ via the three body reaction (i) $\rm{e}^+ + \rm{e}^- + \bar{\rm{H}} \rightarrow \rm{e}^- + \bar{\rm{H}}^+$ is considered. In reaction (i), free positrons $\rm{e}^+$ are…
A model-potential approach to calculating positron-molecule binding energies and annihilation rates is developed. Unlike existing ab initio calculations, which have mostly been applied to strongly polar molecules, the present methodology…
Measured and calculated positron binding energies are presented for a range of hydrocarbons with up to six carbon atoms (viz., methane, acetylene, ethylene, ethane, propane, butane, and hexane) and their chlorinated counterparts. Both…
Positron binding energies in halogenated hydrocarbons are calculated \emph{ab initio} using many-body theory. For chlorinated molecules, including planars for which the interaction is highly anisotropic, very good to excellent agreement…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…
Calculations of the positron binding energies to all atoms in the periodic table are presented and atoms where the positron-atom binding actually exists are identified. The results of these calculations and accurate calculations of other…
In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level needed for commercialization; however, the instability hinders…
The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory.…
We present spatially localized nonrotating and rotating (azimuthon) multisolitons in the two-dimensional (2D) ("pancake-shaped configuration") Bose-Einstein condensate (BEC) with attractive interaction. By means of a linear stability…
This paper is concerned with the study of the nonlinear stability of the contact discontinuity of the Navier-Stokes-Poisson system with free boundary in the case where the electron background density satisfies an analogue of the Boltzmann…
We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…