Search results for "atomic physics"

Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations

1997

The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…

Coin metal adsorption on defective MgO(001) surface: ab initio study

2005

First principles slab calculations have been performed for Ag and Cu adsorption on periodically distributed point defects (a single O2– or Mg2+ vacancy per 2×2 surface supercell) on the non-polar MgO(001) substrate. Using the procedure implemented in the CRYSTAL-03 code, both Fs and Vs centers were modeled by retaining in the vacancy the basis set of the missing O2– and Mg2+ ions, respectively, with the local relaxation of the nearest substrate ions. Adsorption of metal atom over the Fs center (2.4 eV vs. 2.1 eV per Cu and Ag adatoms, respectively) is much stronger as compared with regular O2− sites (0.6 eV vs. 0.4 eV, respectively). The Fs center donates a substantial charge towards Ag and…

Properties of small clusters at ionic surfaces: (NaCl)nclusters (n=1–48) at the (100) MgO surface

1995

We have studied the geometry, binding energy, interaction with the surface, barriers for diffusion, optical absorption, and the possibility for their observation using atomic force microscopy of (NaCl${)}_{\mathit{n}}$ clusters (n=1--48) on the (100) MgO surface. We address the questions at which cluster size do the adsorbed molecules lose their identity and how do strained clusters accommodate the strain. The relation between the structure of initial molecular fragments adsorbed at the surface and the structure of the corresponding thick film is discussed. The results are compared with the calculated structures of the free clusters and the experimental data on the molecular-beam epitaxy of…

Vacuum-ultraviolet absorption of hydrogenated and deuterated silanol groups and interstitial water molecules in amorphousSiO2

2005

Vacuum-ultraviolet (VUV) absorption cross sections of hydrogenated and deuterated silanol groups (SiOX, where $\mathrm{X}=\mathrm{H}$ or D) as well as interstitial water molecules $({\mathrm{X}}_{2}\mathrm{O})$ in amorphous $\mathrm{Si}{\mathrm{O}}_{2}$ $(a\text{\ensuremath{-}}\mathrm{Si}{\mathrm{O}}_{2})$ were determined between photon energies of 7 and $8.2\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$. The absorption bands for the deuterated species are blueshifted compared to those for the hydrogenated ones by $\ensuremath{\sim}0.1\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}0.2\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ as a result of a decrease in the zero-point energy associat…

Photoconversion and dynamic hole recycling process in anion vacancies in neutron-irradiated MgO crystals

1999

Optical spectroscopy and theory demonstrate that photon excitation of the positively charged anion vacancies (F{sup +} centers) at 5.0 eV in neutron-irradiated MgO crystals releases holes that are subsequently trapped at {ital V}-type centers, which are cation vacancies charge compensated by impurities, such as Al{sup 3+}, F{sup {minus}}, and OH{sup {minus}} ions. The concentration of trapped-hole centers was found to exceed that of available anion vacancies. The disproportionately large amount of holes produced is attributed to a dynamic recycling process, by which the F{sup +} center serves to release a hole to the {ital V}-type centers and subsequently trap a hole from an Fe{sup 3+} ion.…

[2,6-Bis(di-tert-butylphosphinomethyl)phenyl-κ3P,C1,P′](trifluoroacetato)palladium(II)

2010

The PdII atom in the title compound, [Pd(C2F3O2)(C24H43P2)], adopts a distorted square-planar geometry with the P atoms in a trans arrangement, forming two five-membered chelate rings. Four intramolecular C—H...O hydrogen bonds occur. The crystal packing reveals one weak intermolecular C—H...O hydrogen bond, which self-assembles the molecules into infinite chains parallel to the b axis.

Cooperative pseudo-Jahn-Teller effect of the Fe(H2O)62+complexes in the sulfate heptahydrates

1983

Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of C…

2003

The singlet → singlet and singlet → triplet electronic spectra of cycloocta-1,3,5,7-tetraene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANOs) basis sets. The observed dipole-allowed features at 4.43, 6.02, and 6.42 eV and the spin-forbidden singlet → triplet bands with maxima at 3.05, 4.05, and 4.84 eV (Frueholz, R. P.; Kuppermann, A. J. Chem. Phys. 1978, 69, 3614) are assigned as the transitions 1 1 A 1 → 1 1 A 2 , 1 1 A 1 → 2 1 B 2 (3p z ), 1 1 A 1 → 3 1 E, and 1 1 A 1 - 1 3 A 2 , 1 1 A 1 → 1 3 E, 1 1 A 1 → 1 3 B 1 , respectively. The lowest (3s) Rydberg singlet and triplet states are placed at 5.58 (2 1 A 1 ) and…

"Table 3" of "Transverse momentum spectra and nuclear modification factors of charged particles in pp, p-Pb and Pb-Pb collisions at the LHC"

2019

Transverse momentum spectra of charged particles in pPb collisions.

"Table 12" of "Constraints on jet quenching in p-Pb collisions at $\mathbf{\sqrt{s_{NN}}}$ = 5.02 TeV measured by the event-activity dependence of se…

2018

Ratio of event activity biased Delta_{recoil} distributions corresponding to recoil jets with R=0.4.