Search results for "chemical bond"
showing 10 items of 123 documents
Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces
2011
Abstract The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
Density functional study of gold atoms and clusters on a graphite (0001) surface with defects
2006
Adsorption of gold atoms and clusters $(N=6)$ on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three grouped nitrogen atoms, and a substitutional doping by N or B. Results for Au and ${\mathrm{Au}}_{6}$ indicate that the surface vacancy can form chemical bonds with Au as the three nearby carbons align their dangling bonds towards the gold particle (binding energy 2.4--$2.6\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$). A similar chemically saturated holelike construction with three pyridinic N atoms resul…
Excitons in SiO2: a review
1992
Abstract In this paper, excitonic properties of crystalline and glassy SiO 2 are reviewed. Experimental spectroscopic data (optical absorption and reflection spectra, as well as spectra of luminescence and its excitation), luminescence decay kinetics at different temperatures, and photoelectric properties — photoconductivity and photoelectron emission — were used to determine excitons in SiO 2 . Information on migration of excitons was obtained on the basis of energy transport to impurity luminescence centers, the latter being detectors of quasiparticles. Determination of excitonic properties in glassy SiO 2 was based on the comparison of the observed phenomena in crystalline and glassy mat…
First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface
2015
Abstract We present a first-principles study of BaTiO 3 /SrTiO 3 (001) interfaces taking into account non-stoichiometric compositions. By means of hybrid exchange–correlation functional within density functional theory (DFT) we demonstrate that charge redistribution in the interface region weakly affects the electronic structure of studied material, while change in the stoichiometry (termination of deposited BaTiO 3 (001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO 3 /SrTiO 3 (001) interface depends mostly on BaO or TiO 2 termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti–O chemical bond covalency ne…
First-principles calculations of perovskite thin films
2002
Abstract The results of the electronic structure calculations for different surface terminations of SrTiO3 (1 0 0) perovskite thin films are discussed. These calculations are based on ab initio Hartree–Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti–O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, espe…
Impact of point defects on the elastic properties of BaZrO3: Comprehensive insight from experiments and ab initio calculations
2018
Abstract Acceptor doped BaZrO3 is the prototype of proton conducting perovskites which are of strong interest as electrolytes for intermediate temperature fuel cells. Elastic properties of both dry and hydrated Y-doped BaZrO3 (1.5–17 mol% Y) were determined using ultrasound time of flight (TOF) measurements, and complemented by ab initio calculations which allow for an analysis of the different contributions. The experimental and theoretical findings are consistent and reveal a strong decrease of the Young's, shear and bulk moduli upon increasing dopant concentration. This decrease is attributed to a combined effect of (i) macroscopic lattice chemical expansion mainly caused by differing io…
CuO nanoparticle filled vinyl-ester resin nanocomposites: Fabrication, characterization and property analysis
2007
Abstract Both unmodified cupric oxide (CuO) nanoparticles and those functionalized with a bi-functional coupling agent methacryloxypropyl-trimethoxysilane (MPS) were used to fabricate vinyl-ester resin polymeric nanocomposites. The nanoparticle functionalization was observed to have a significant effect on the physical properties of the cupric oxide filled vinyl-ester resin nanocomposite. Thermal degradation study by thermo-gravimetric analysis (TGA) showed the increased thermo-stability in the functionalized-nanoparticle-filled vinyl-ester resin nanocomposites as compared with the unmodified-nanoparticle-filled counterparts. The more uniform particle dispersion and the chemical bond betwee…
Influence of thermal and mechanical fatigue on the shear bond strength of different all-ceramic systems
2017
BACKGROUND To evaluate the influence of thermal and mechanical fatigue on the shear bond strength of different all-ceramic cores and veneering porcelain interfaces. MATERIAL AND METHODS All-ceramic systems tested were lithium disilicate and zirconia veneered by layering technique. Sixty specimens (n=20) were subjected to shear bond strength. Ten of them were thermal and mechanical cycled. Fracture analysis was performed with stereomicroscopy and scanning electron microscopy. Energy dispersive X-ray spectroscopy analysis was performed across core/veneer interfaces. RESULTS Thermal and mechanical cycling did not influence on bond strength. However, there was significant difference among syste…
Seeing a single molecule vibrate through time-resolved coherent anti-Stokes Raman scattering
2014
The vibrations of the chemical bonds of a single molecule are observed by employing time-resolved coherent anti-Stokes Raman scattering. A gold nanoantenna is used to enhance the signal from the molecule.
Uranocenium: Synthesis, Structure, and Chemical Bonding
2019
Abstraction of iodide from [(η5 -C5 i Pr5 )2 UI] (1) produced the cationic uranium(III) metallocene [(η5 -C5 i Pr5 )2 U]+ (2) as a salt of [B(C6 F5 )4 ]- . The structure of 2 consists of unsymmetrically bonded cyclopentadienyl ligands and a bending angle of 167.82° at uranium. Analysis of the bonding in 2 showed that the uranium 5f orbitals are strongly split and mixed with the ligand orbitals, thus leading to non-negligible covalent contributions to the bonding. Investigation of the dynamic magnetic properties of 2 revealed that the 5f covalency leads to partially quenched anisotropy and fast magnetic relaxation in zero applied magnetic field. Application of a magnetic field leads to domin…