Search results for "Dumbbell"

Ab initio simulations on Frenkel pairs of radiation defects in corundum

2015

Large scale first principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange- correlation potential B3PW have been performed in order to study the structural and electronic properties of radiation-induced Frenkel pairs Oi+VO in corundum crystal. As an initial approach, we have used conventional 2x2x1 supercell for defective α-Al2O3 lattice containing 120 atoms. After relaxation of the ideal supercell structure, the optimized doi-vo distance has been found to be ~4.5 A while the formation energy of Frenkel pair has achieved 11.7 eV. The interstitial Oi atom, both single and a component of Oi+VO pai…

Charged oxygen interstitials in corundum: first principles simulations

2016

Combining supercell models and hybrid B3PW exchange-correlation functionals, ab initio simulations on quasi-stable configurations of interstitial ions in α-Al2O3 (corundum) crystals and possible migration trajectories have been modelled. We have studied crystalline distortion around migrating including interatomic distances and the effective atomic charges, as well as redistributions of the electronic density. Unlike neutral interstitial atom Oi studied by us previously, migrating ion does not form dumbbells with the nearest regular oxygen ions, due to the strong Coulomb interaction with the nearest cations as well as stronger repulsion between and adjacent regular ions. We have also estima…

First-principles calculations of oxygen interstitials in corundum: a site symmetry approach

2017

The authors are indebted to R. Vila, A. Popov and A. Lushchik for stimulating discussions. This work was carried out within the framework of the EUROfusion Consortium and received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Support from Latvian National Research Program IMIS2 (2014–2017) is also appreciated. Calculations were carried out using both the Marconi supercomputer system at the Computational Simulation Centre and the Computer Center of St. Petersburg State University.

1993

Let us sit on the terrace of a street cafe and watch the crowds pass by. The first basic unit we observe is the individual: tall, small, fat, long-faced, round-faced — the diversity is large. Among these individuals there will be a few with particular features, such as colour of skin or type of hair, which differ from the vast majority of local individuals, thereby indicating that they originated from another part of the world. We shall install a video camera at this site and will carry out the same observations simultaneously in Paris, Dakar, and Tokyo. When the films are then brought together and shown in the same room, the observers will not fail to note that the individuals of one city …

2D shape relaxation dynamics in amphiphile monolayers

2007

The shape relaxation dynamics of the droplets in amphiphile monolayers is studied in Darcy approximation. It is shown by numerical experiments that relaxation from the highly extended dumbbell configurations can be described by simple physical model according to which the dissipation is concentrated on circular tips. By numerical simulation it is illustrated that longrange dipolar interactions lead to the stabilization of the shape relaxation process with respect to the formation of a narrow neck causing the rupture of the droplet when dipolar forces are absent. Effect of the dipolar forces on the shape-relaxation process can be accounted by the slope of the relaxation curve at small deviat…

Interstitial-oxygen-atom diffusion in MgO.

1996

configuration is the ~111! dumbbell centered at a regular oxygen site, whereas face-centered and cube-centered configurations are higher in energy by 1.45 eV and 3.57 eV, respectively. The~111! configuration isclose in energy to the ~110! configuration, which allows the dumbbell to rotate easily on a lattice site. In allthese four cases the interstitial oxygen atom attracts considerable additional electron density from its nearestregular O

K2AuPS4, TI2AuPS4, K2AuAsS4, and KAu5P2S8: Syntheses, structures, and properties of quaternary gold thiophosphate and thioarsenate compounds

1998

The novel compounds K2AuPS4 (1), Tl2AuPS4 (2), K2AuAsS4 (3), and KAu5P2S8 (4) have been synthesized by direct reaction of the elements with a molten alkaline polythiophosphate(arsenate) flux at 550°C. The crystal structures of these compounds have been determined by single-crystal X-ray diffraction techniques. 1, 2, and 3 crystallize in the monoclinic space group P21/m. The structures of 1, 2, and 3 consist of infinite, one-dimensional anionic chains running along the crystallographic b axis. The chains are separated by potassium or thallium ions. Neighbouring Au atoms are bridged by MS43− tetrahedra (M = P, As) in a trans orientation. Compound 4 crystallizes in the space group P21/c. The a…

First-Principles Simulations of Interstitial Atoms in Ionic Solids

1995

The atomic and electronic structure of the radiation-induced interstitial atoms in MgO and KCl crystals representing two broad classes of ionic solids are calculated and compared. The first-principles full potential LMTO method is applied to a 16-atom supercell. For both crystals the energetically most favourable configuration is a dumbbell centered at a regular anion site. Its (110) and (111) orientations are very close in energy which permits the dumbbell to rotate easily on a lattice site. The mechanism and the relevant activation energy for thermally activated diffusion hops from the dumbbell equilibrium position to the cube face and cube center are discussed in the light of the availab…

Ab initio simulations on migration paths of interstitial oxygen in corundum

2016

Abstract Ionizing radiation produces in Al 2 O 3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, V O  − O i ). The interstitial O i atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (O reg  − O i ). We have calculated the optimal dumbbell configurations and optimized further migration paths ( i.e. , O i interstitial can break the bond with one O reg atom and moves towards another, one of four next-neighbor O reg atoms). To simulate all possible O i migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2 …

Dumbbell-Shaped Dinuclear Iridium Complexes and Their Application to Light-Emitting Electrochemical Cells

2010

A novel family of dumbbell- shaped dinuclear complexes in which an oligophenyleneethynylene spacer is linked to two heteroleptic iridiumA complexes is presented. The synthesis, as well as the electrochemical and pho- tophysical characterization of the new complexes, is reported. The experimen- tal results are interpreted with the help of density functional theory calcula- tions. From these studies we conclude that the lowest triplet excited state cor- responds to a 3 p-p* state located on the conjugated spacer. The presence of this state below the 3 MLCT/ 3 LLCT emitting states of the end-capping Ir III complexes explains the low quantum yields observed for the dinuclear com- plexes (one or…