Search results for "Absorption"
showing 10 items of 2701 documents
Changes in the local structure of nanocrystalline electrochromic films of hydrated nickel vanadium oxide upon ozone-induced coloration
2005
Hydrated thin films of nickel vanadium oxide (Ni1−xVxOy), made by reactive DC magnetron sputtering, were studied by x-ray absorption spectroscopy at the Ni and V K-edges using synchrotron radiation. The XANES signals were analysed within the full-multiple-scattering formalism, whereas EXAFS data were modelled within the multi-shell multiple-scattering approach. We found that transparent films exhibit a nanocrystalline NiO-type structure with homogeneous distribution of V ions substituting Ni ions. Exposure of the films to ozone resulted in dark brown coloration associated with an appearance of Ni3+ ions and accompanied by a modification of the local electronic and atomic structures of the V…
Extended x-ray absorption fine structure spectroscopy and first-principles study of SnWO4
2014
The local atomic structure in α- and β-SnWO 4 was studied bysynchrotron radiation W L 3 -edge X-ray absorption spectroscopy at 10 and 300 K.Strongly distorted WO 6 octahedra were found in α-SnWO 4 , whereas nearly regularWO 4 tetrahedra were observed in β-SnWO 4 , confirming previous results. Thestructural results obtained were supported by the first-principles calculations,suggesting that the second-order Jahn-Teller effect is responsible for octahedraldistortion.
Densification of MnDoped Tin Oxide Films by Conventional Heating and Microwave Heating Treatment
2005
Mn(II) doped SnO2 thin films used for shielding fluoride glasses against corrosion were investigated by x-ray absorption spectroscopy (EXAFS and XANE)S at the Sn and Mn K-edges. The effect of firing treatment on the densification of the films was studied. It has been evidenced a partial change of Mn valence from 2.3 to 2.6 upon heating which is attributed to a change of ratios of two Mn sites: grafted divalent Mn ions at the surface of SnO2 nanocrystallites and trivalent Mn ions embedded into a substitutional solid solution with Sn.
Distorted f.c.c. arrangement of gold nanoclusters: a model of spherical particles with microstrains and stacking faults
2008
The structures of two samples of gold nanoclusters supported on silica were studied by X-ray powder diffraction (XRD) and X-ray absorption spectroscopy. The data relative to both techniques were analysed by an approach involving simulation based on structural models and fitting. The XRD model concerned a distorted f.c.c. (face-centred cubic) arrangement, with microstrains and parallel stacking faults in approximately spherical particles; as an alternative possibility, a linear combination of ordered f.c.c. and noncrystalline (decahedral and icosahedral) particles was also taken into account. Both approaches gave calculated patterns closely resembling the experimental data. X-ray absorption …
Thickness Inhomogeneity Effect in EXAFS Spectroscopy
2005
In many cases x-ray absorption spectra measured in transmission mode are degraded by an inhomogeneity in thickness of the samples. As a result, the EXAFS amplitude is decreased and information about the coordination numbers is distorted. To avoid this influence, it is necessary to prepare a homogeneous sample. But, for powder samples, thick inhomogeneous foils, and sputtered films this is not possible. Absorption spectra on these samples should be corrected for the thickness inhomogeneity effect.To correct an absorption spectrum it is necessary to know the sample thickness distribution function. We propose a method of solving an integral equation for a distribution function as an inverse pr…
Local structure and vibrational dynamics in NiWO4
2001
Abstract Systematic studies of nickel tungstate thin film, amorphous and polycrystalline powders were performed by X-ray absorption spectroscopy at the Ni K and W L1,3 edges, X-ray diffraction and Raman spectroscopy. We found that in spite of the similarity of the local environment around nickel and tungsten ions in all three materials, there is strong difference in the Ni-O and W-O interactions for thin film/amorphous powder and polycrystalline powder. The nickel-oxygen bonding becomes stronger by going from thin film or amorphous powder to polycrystalline tungstate at the expense of the tungsten-oxygen bonding strength. Besides, in thin film and amorphous NiWO4, nickel and tungsten ions h…
Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5from density functional calculations
2011
The as-deposited (AD) amorphous structure of the prototype phase change material Ge${}_{2}$Sb${}_{2}$Te${}_{5}$ (GST-225) has been studied by density functional calculations for a 648-atom sample generated by computer-aided deposition at 300 K. The AD sample differs from a melt-quenched (MQ) sample in essential ways: (1) Ge atoms are predominantly tetrahedrally coordinated, and (2) homopolar and Ge-Sb bonds are more common and reduce the number of $\mathit{ABAB}$ squares ($A=\mathrm{Ge}$, Sb; $B=\mathrm{Te}$), the characteristic building blocks of the material. The first observation resolves the contradiction between measured (EXAFS) and calculated Ge-Te bond lengths, and the latter explain…
Local environment of Barium, Cerium and Yttrium in BaCe1−xYxO3−δ ceramic protonic conductors
2007
Abstract Y-doped barium cerate protonic conductors with composition BaCe 1 − x Y x O 3 − δ ( x = 0.02, 0.1, 0.2, 0.3) have been synthesized by sol–gel route, giving by X-ray diffraction tests a homogeneous crystalline phase. A commercial sample BaCe 0.8 Y 0.2 O 3 − δ produced by combustion spray pyrolysis was also provided for comparison aim. The local structure around the cations was studied by X-ray absorption spectroscopy at the K-edges of Ba, Ce and Y. It is demonstrated that the insertion of yttrium in the site of cerium produces a remarkable local distortion of the dopant first-shell octahedral environment that affects also the next coordination shells by a static disorder increas…
Local Structure of Multiferroic MnWO4 and Mn0.7Co0.3WO4 Revealed by the Evolutionary Algorithm
2015
A novel reverse Monte Carlo/evolutionary algorithm scheme was applied to the analysis of the W L3-edge and Mn(Co) K-edges EXAFS spectra from multiferroic MnWO4 and Mn0.7Co0.3WO4. A 3D structural model, consistent with the experimental data, was obtained, and the influence of composition and temperature on the local structure of tungstates is discussed.
Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra
2012
Abstract In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.