Search results for "extended X-ray absorption fine structure"
showing 10 items of 193 documents
EXAFS study of ceria–lanthana-based TWC promoters prepared by sol–gel routes
2003
Extended X-ray absorption fine structure (EXAFS) experiments at the Ce K- and La K-edges were performed on ceria–lanthana–alumina three-way catalysts promoters prepared by sol–gel routes, in order to investigate the effect of lanthanum doping on the ceria structure. The formation of Ce1−xLaxO2−x/2 solid solution, already observed by X-ray diffraction, was confirmed by EXAFS analysis, while no experimental evidence of a Ce–Al interaction was found. In presence of cerium and aluminum, lanthanum is involved in the formation of solid solution with CeO2 and of La–Al compounds. When the La:Al molar ratio is sufficiently high, the growth of a tridimensionally ordered LaAlO3 perovskite compound is …
Nickel(II), copper(II) and zinc(II) metallo-intercalators: structural details of the DNA-binding by a combined experimental and computational investi…
2014
We present a thorough characterization of the interaction of novel nickel(II) (1), copper(II) (2) and zinc(II) (3) Schiff base complexes with native calf thymus DNA (ct-DNA), in buffered aqueous solution at pH 7.5. UV-vis absorption, circular dichroism (CD) and viscometry titrations provided clear evidence of the intercalative mechanism of the three square-planar metal complexes, allowing us to determine the intrinsic DNA-binding constants (K(b)), equal to 1.3 × 10(7), 2.9 × 10(6), and 6.2 × 10(5) M(-1) for 1, 2 and 3, respectively. Preferential affinity, of one order of magnitude, toward AT compared to GC base pair sequences was detected by UV-vis absorption titrations of 1 with [poly(dG-d…
Peculiarities of the local structure in new medium- and high-entropy, low-symmetry tungstates
2022
G. Bakradze acknowledges financial support provided by the Latvian Council of Science for project no. 1.1.1.2/VIAA/3/19/444 (agreement no. 1.1.1.2/16/I/001) realized at the Institute of Solid State Physics, University of Latvia. The Institute of Solid State Physics, University of Latvia, as a centre of excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement no. 739508, project CAMART2.
Quantum mechanics-classical molecular dynamics approach to EXAFS
2009
Recently developed approach to the simulation of configuration-averaged EXAFS spectra using the combination of quantum mechanics and classical Molecular Dynamics (MD) methods is presented on the example of the Ti K-edge in SrTiO3 at T = 300 K. The method allows one to significantly reduce the number of fitting parameters required in the EXAFS signal calculation and to account entirely for disorder contributions. We show also that the sensitivity of configuration-averaged EXAFS spectra to the force field model employed in the MD simulations allows one to use them as additional information for the force field parameters fitting.
Local disorder studied inSrTiO3at low temperature by EXAFS spectroscopy
1994
The temperature dependence of the local distortions in ${\mathrm{SrTiO}}_{3}$ has been studied by EXAFS spectroscopy at the titanium K edge (4982 eV). The oxygen-ion Debye-Waller factor ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ has been determined from 4.5 to 240 K. The antiferrodistortive transition at 105 K is evidenced by a step in this Debye-Waller factor. At about 31 K, a maximum of ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ is detected and the EXAFS oscillations due to the first oxygen shell increase. This is the signature of a maximum disorder in the lattice vibrations in this temperature range. A quasiharmonic model with a sinusoidal modulation of the Ti-O distance cannot account for t…
Large scale computer modelling of point defects in ABO 3 perovskites
2005
We present results for basic intrinsic defects: F-type electron centers, free and bound electron and hole polarons in ABO3 perovskites. Both one-site (atomic) and two-site (molecular) hole polarons are expected to coexist, characterized by close absorption energies. Shell Model (SM) and intermediate neglect of differential overlap (INDO) calculations of the F center diffusion indicate that the relevant activation energy is quite low, ca. 0.8 eV. Further INDO calculations support the existence of self-trapped electron polarons in PbTiO3, BaTiO3, KNbO3, and KTaO3 crystals. The relevant lattice relaxation energies are typically 0.2 eV, whereas the optical absorption energies are around 0.8 eV.…
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
2020
The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.
X-ray-absorption spectroscopy ofNd3+-exchanged β-alumina crystal
1996
The results of x-ray-absorption spectroscopy investigations of ${\mathrm{Nd}}^{3+}$ ions in a nearly fully exchanged (93%) sodium \ensuremath{\beta}-alumina crystal are reported. The ${\mathrm{Nd}}^{3+}$ local environment is reconstructed using a multishell best fit procedure and is compared with existing structural models. The experimental extended x-ray-absorption fine-structure (EXAFS) spectra are also compared with model ab initio FEFF6 calculations based on the x-ray-diffraction data for the ${\mathrm{Nd}}^{3+}$ ions located at the BR(2d) and interstitial A(6h) sites of \ensuremath{\beta}-alumina. Neodymium ions are mainly found near the BR(2d) sites of the conduction plane, where they…
Spin crossover in iron(II) tris(2-(2′-pyridyl)benzimidazole) complex monitored by variable temperature methods: synchrotron powder diffraction, DSC, …
2003
Abstract The thermal expansion of the spin crossover system [Fe(pybzim) 3 ](ClO 4 ) 2 · H 2 O (pybzim=2-(2 ′ -pyridyl)benzimidazole) has been determined from powder X-ray data between 50 and 250 K; the wavelength of the synchrotron source was 1.21888(1) A. The unit cell parameters of the triclinic crystal system were a =12.091 A, b =12.225 A, c =14.083 A, α =77.70°, β =80.35°, γ =74.35°, and V =1944.9 A 3 at 250 K. In addition to the linear thermal expansion of the unit cell volume, an extra expansion due to the low-spin (LS) to high-spin (HS) transition is observed. The V ( T ) function shows a sudden increase comparable with the step in the effective magnetic moment at the transition reg…
EXAFS study of the local structure of crystalline and nanocrystalline Y2O3using evolutionary algorithm method
2015
Temperature-dependent local structure and lattice dynamics of yttria (Y2O3) were studied by X-ray absorption spectroscopy. Novel method, which combines the reverse Monte Carlo and evolutionary algorithm techniques, was applied for the analysis of extended X-ray absorption fine structure at the Y K-edge. This approach allowed us to reconstruct 3D atomic structure models of crystalline and nanocrystalline Y2O3.