Search results for "absorption spectroscopy"
showing 10 items of 828 documents
Optical absorption and Raman spectroscopy of CuWO4
2010
Th e electronic absorption and Raman spectra of CuWO4 are studied as a function of pressure in the 0 - 20 GPa range. The below-gap absorption bands at 1.15, 1.38 and 1.56 eV correspond to Cu 2+ d-transitions split by the Jahn-Teller distortion of CuO6 (Req = 1.98 A; Rax = 2.39 A; Qθ = 0.47 A). Pressure induces a strong reduction of the JT distortion up to 10 GPa. Above this pressure we observe, by optical absorption and Raman spectroscopy, a first-order phase transition at 11 GPa with phase coexistence in the 10-12 GPa range, as it is confirmed by Raman spectroscopy. The absorption spectra suggest that two different Cu 2+ sites are formed in the high pressure phase, each having rather diffe…
Local dynamics and phase transition in quantum paraelectric SrTiO3 studied by Ti K-edge x-ray absorption spectroscopy
2016
Strontium titanate is a model quantum paraelectric in which, in the region of dominating quantum statistics, the ferroelectric instability is inhibited due to nearly complete compensation of the harmonic contribution into ferroelectric soft mode frequency by the zero- point motion contribution. The enhancement of atomic masses by the substitution of 16 O with 18O decreases the zero-point atomic motion, and low-T ferroelectricity in SrTi18O3 is realized. In this study we report on the local structure of Ti in SrTi16O3 and SrTi18O3 investigated by Extended X-ray Absorption Fine Structure measurements in the temperature range 6 - 300 K.
Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
2016
X-ray absorption spectroscopy is employed to study the local structure of pure and Cr-doped UO2 at 300 K. The U L3-edge EXAFS spectrum is interpreted within the multiplescattering (MS) theory using the results of the classical and ab initio molecular dynamics simulations, allowing us to validate the accuracy of theoretical models. The Cr K-edge XANES is simulated within the full-multiple-scattering formalism considering a substitutional model (Cr at U site). It is shown that both unrelaxed and relaxed structures, produced by ab initio density functional theory (DFT) calculations, fail to describe the experiment.
Zn K-edge XANES in nanocrystalline ZnO
2007
Zn K-edge XANES in ZnO has been calculated within the full-multiple-scattering (FMS) and finite difference method (FDM) formalism using the ab initio FDMNES code. The influence of non-muffin-tin potential, bulk defects, surface termination and polarization effects on XANES has been analysed. The obtained theoretical results are compared with available experimental data for polycrystalline and nanocrystalline zinc oxide systems.
Nanoscale x-ray absorption spectroscopy using XEOL-SNOM detection mode
2007
The first results obtained with the prototype system at the synchrotron beamline ID03 at ESRF are presented and illustrate the possibility to detect an element-specific contrast and to perform nanoscale x-ray absorption spectroscopy experiments at the Zn K and W L 3 absorption edges in mixed zinc oxide-zinc tungstate thin films.
Modeling Tyrosinase and Catecholase Activity Using New m-Xylyl-Based Ligands with Bidentate Alkylamine Terminal Coordination
2012
Chemical model systems possessing the reactivity aspects of both tyrosinase and catechol oxidase are presented. Using two m-xylyl-based ligands providing bidentate alkylamine terminal coordination, 1,3-bis[(N,N-dimethylaminoethyl)aminomethyl]benzene (L(H,H)) and 1,3-bis[(N,N,N'-trimethylaminoethyl)aminomethyl]benzene (L(Me,Me)), four new dicopper(I) complexes, [Cu(I)(2)(L(H,H))(MeCN)(4)][ClO(4)](2) (1), [Cu(I)(2)(L(H,H))(PPh(3))(2)(MeCN)(2)][ClO(4)](2) (2), [Cu(I)(2)(L(Me,Me))(MeCN)(2)][ClO(4)](2) (3), and [Cu(I)(2)(L(Me,Me))(PPh(3))(2)][ClO(4)](2) (4), have been synthesized and characterized. Complex 2 has been structurally characterized. Reaction of the dicopper(I) complex 3(2+) with diox…
Impulsive solvent heating probed by picosecond x-ray diffraction
2006
The time-resolved diffraction signal from a laser-excited solution has three principal components: the solute-only term, the solute-solvent cross term, and the solvent-only term. The last term is very sensitive to the thermodynamic state of the bulk solvent, which may change during a chemical reaction due to energy transfer from light-absorbing solute molecules to the surrounding solvent molecules and the following relaxation to equilibrium with the environment around the scattering volume. The volume expansion coefficient alpha for a liquid is typically approximately 1 x 10(-3) K(-1), which is about 1000 times greater than for a solid. Hence solvent scattering is a very sensitive on-line t…
Effects induced by 4.7 eV UV laser irradiation on pure silica core multimode optical fibers investigated by in situ optical absorption measurements
2011
We investigated by in situ optical absorption measurements the effects induced by 4.7 eV UV laser irradiation on pure silica core optical fibers. Laser irradiation with 100 MWcm−2 laser intensity generates in the fiber E′ centers which partially decay after irradiation due to their reaction with diffusing H2. An absorption band peaked at 5.3 eV is observed to grow in the post-irradiation stage with a kinetics anti-correlated to the decay of the 5.8 eV band of the E′ centers. The defect absorbing at 5.3 eV is proposed to be formed by trapping on pre-existing precursors of hydrogen atoms made available by breaking of H2 on E′.We also show by repeated irradiation experiments that the 5.3 eV-ab…
Selectivity in the direction of photoisomerization reactions in liquid-crystalline guest-host systems
1995
E ⇄ Z photoisomerization reactions of stilbenes la-c were studied in liquid-crystalline (LC) phases and in the corresponding isotropic melts. Whereas viscosity has a moderate influence on the photostationary states, a strong effect caused by the regular incorporation of the stilbene molecules in the LC phases was observed. The direction of the isomerization can be reversed, up to the case of a one-way isomerization Z E for the tailored guest-host system 1b/BS. Such an LC-matrix effect is of typical highly ordered (smectic) phases with free volumina which are strictly limited by hydrophobic interactions; it could not be detected in a much more mobile nematic phase. Textures based on the bire…
The Pyridyl Functional Groups Guide the Formation of Pd Nanoparticles Inside A Porous Poly(4-Vinyl-Pyridine)
2015
The reactivity of palladium acetate inside a poly(4-vinylpyridine-co-divinylbenzene) polymer is strongly influenced by the establishment of interaction between the Pd precursor and the pyridyl functional group in the polymer. Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and simultaneous X-ray absorption near edge structure (XANES) and small angle X-ray scattering (SAXS) techniques have been applied to monitor the reactivity of palladium acetate in the presence of H-2 and CO as a function of temperature. H-2 reduces palladium acetate to Pd nanoparticles and acetic acid. The pyridyl groups in the polymer play a vital role both in stabilizing the formed acetic acid, thu…