Search results for "X-ray absorption fine structure"
showing 10 items of 220 documents
Calculations of the Electronic and Atomic Structure and Diffusion of Point Defects in KNbO3 Perovskite Crystals and Relevant KTN Solid Solutions
2002
AbstractIn this paper we review our recent achievements in large scale computer simulations of point defects in advanced perovskite crystals. We have calculated the defect migration energies in the KNbO3 cubic phase using quantum chemical method of the Intermediate Neglect of Differential Overlap (INDO) and classical shell model (SM). The migration energies for the O vacancy obtained by means of these two quite different methods are reasonably close (0.68 eV and 0.79 eV, respectively) and also agree with the only experimental estimate available (ca. 1 eV). Atomic relaxations calculated by these two methods also agree quite well. We used INDO method for a large-scale modeling of the atomic a…
Isotopic Effect In Extended X-Ray-Absorption Fine Structure of Germanium
2008
Extended x-ray absorption fine structure has been measured on two powdered samples of 70Ge and 76Ge as a function of temperature from 20 to 300 K. The effect of isotopic mass difference on the amplitude of relative atomic vibrations is neatly evidenced by the temperature dependence of the difference of Debye-Waller factors. The isotopic effect is also detected on the difference of nearest-neighbor average ineratomic distances, thanks to a resolution better than 10 fm. (DOI: 10.1103/PhysRevLett.100.055901)
Local structure in Ga1−xInxSe alloys
2021
Abstract In this work we study the local structure of layered G a 1 − x I n x S e alloys by means of X-ray Absorption. We complement our research with a Raman study. The available alloys have compositions close to the host binaries. The dependence of XANES (X-ray Near Edge Structure) features with synchrotron polarization clearly establishes the substitutional character of the alloying cations. Interstitial atoms, if present, remain under the detection limit of the technique. EXAFS (Extended X-ray Absorption Fine Structure) demonstrates the existence of G a − I n bonds in the alloys. The cation-anion bond-lengths in the alloys remain similar to that of the pure compounds. There is no signif…
Atomic structure relaxation in nanocrystalline NiO studied by EXAFS spectroscopy: Role of nickel vacancies
2012
Nanocrystalline NiO samples have been studied using the Ni K-edge extended x-ray absorption fine structure (EXAFS) spectroscopy and recently developed modeling technique, combining classical molecular dynamics with ab initio multiple-scattering EXAFS calculations (MD-EXAFS). Conventional analysis of the EXAFS signals from the first two coordination shells of nickel revealed that (i) the second shell average distance R(Ni–Ni2) expands in nanocrystalline NiO compared to microcrystalline NiO, in agreement with overall unit cell volume expansion observed by x-ray diffraction; (ii) on the contrary, the first shell average distance R(Ni–O1) in nanocrystalline NiO shrinks compared to microcrystall…
Structure of the Metal–Support Interface and Oxidation State of Gold Nanoparticles Supported on Ceria
2012
An Au/CeO2 model catalyst was prepared by deposition–precipitation, with the aim of obtaining a sample suitable for a detailed X-ray absorption fine structure (XAFS) analysis of the gold–ceria interface structure. The results demonstrate the existence of a large interface between the gold particle and the support oxide, characterized by well-defined Au–O and Au–Ce interactions extending up to ∼6.4 A. The complex interface structure is retained after CO treatment up to 250 °C and subsequent reoxidation at 400 °C. The analysis of the XANES spectra, and the Au–O distance of 2.21 A, longer than Au–O bond lengths previously reported for Au/ceria catalysts, suggest a low oxidation state for the g…
Molecular dynamics simulations of EXAFS in germanium
2011
AbstractClassical molecular dynamics simulations have been performed for crystalline germanium with the aim to estimate the thermal effects within the first three coordination shells and their influence on the single-scattering and multiple-scattering contributions to the Ge K-edge extended x-ray absorption fine structure (EXAFS).
Formation and Growth of Pd Nanoparticles Inside a Highly Cross-Linked Polystyrene Support: Role of the Reducing Agent
2014
Simultaneous time-resolved SAXS and XANES techniques were employed to follow in situ the formation of Pd nanoparticles in a porous polystyrene support, using palladium acetate as a precursor and gaseous H2 or CO as reducing agents. These results, in conjunction with data obtained by diffuse reflectance UV–vis and DRIFT spectroscopy and TEM measurements, allowed unraveling of the different roles played by gaseous H2 and CO in the formation of the Pd nanoparticles. In particular, it was found that the reducing agent affects (i) the reduction rate (which is faster in the presence of CO) and (ii) the properties of the hosted nanoparticles, in terms of size (bigger with CO), morphology (spherica…
Combining EXAFS and XRay Powder Diffraction to Solve Structures Containing Heavy Atoms
2005
Determination of structures using x-ray powder diffraction is complicated if the reflection intensities are mainly influenced by the scattering from heavy atoms and the atomic coordinates of light atoms remain uncertain. A method like EXAFS, which is sensitive to short range order, gives reliable atomic distances in the surroundings of heavy atoms with a precision of ±0.02 A. The probability for obtaining the complete structure from x-ray powder diffraction increases if one includes parameters derived from EXAFS measurements as restraints during the procedure of structure solving. We demonstrate the potential of combining EXAFS and x-ray powder diffraction by solving the structure UO2[H2AsO…
Double implantation in silica glass for metal cluster composite formation: a study by synchrotron radiation techniques
2001
Silica glass containing metal clusters is studied for both basic and applied aspects, related to the physics of cluster formation and to the optical properties of these materials. To obtain such composite structure, Cu+ Ni, Au+ Cu, Au+ Ag, Cu+ Co, and Cu+ Ag sequential implantations in fused silica were realized. The resulting systems, after possible annealing in various atmospheres, were studied by synchrotron radiation-based techniques, namely, extended X-ray absorption fine structure (EXAFS) spectroscopy, grazing incidence X-ray diffraction (GIXRD), and grazing incidence small angle X-ray scattering (GISAXS). The unique potential of these techniques is the capability to investigate dilut…
Combined small-angle x-ray scattering/extended x-ray absorption fine structure study of coated Co nanoclusters in bis(2-ethylhexyl)sulfosuccinate
2009
Chemically stable cobalt nanostructures have been prepared with Co(II) reduction in the confined space of cobalt bis(2-ethylhexyl)sulfosuccinate, Co(AOT)2, reverse micelles dispersed in n-heptane. The reaction was carried out by adding a solution of sodium borohydride in ethanol (1% weight) to a 0.2M micellar solution of Co(AOT)2 in n-heptane at a reductant to Co(II) molar ratio of 4. This procedure involves the rapid formation of surfactant-coated Co nanoparticles followed by their slow separation as nanostructures embedded in a sodium bis(2-ethylhexyl)sulfosuccinate matrix. The resulting composites, characterized by extended x-ray absorption fine structure and small-angle x-ray scattering…