Search results for "Fine structure"
showing 10 items of 656 documents
Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites.
2014
A comprehensive theoretical investigation of the MLaNb2O7 (M = H, Li, Na, K, Rb, and Cs) series of ion-exchangeable layered perovskite is presented. These perovskites are in particular interesting in view of their potential applications as inorganic supports for the design of new hybrid inorganic-organic proton conductors. In particular, their structural and electronic properties have been investigated by periodic calculations in the framework of Density Functional Theory, using different exchange-correlation functionals. A general very good agreement with the available experimental (XRD, NPD, and EXAFS) data has been found. The structure of the protonated HLaNb2O7 form has also been furthe…
Extended X-Ray Absorption Fine Structure Spectroscopy of Perovskite-Type Compounds
2000
Application of the extended x-ray absorption fine structure (EXAFS) spectroscopy to a study of the local atomic structure in perovskitetype materials is discussed on the example of several compounds (m-WO3, NaxWO3, ReO3 and FeF3). The sensitivity of the EXAFS to the out-of-center and rotational distortions is discussed in details.
Determination of Geometry Arrangement of Copper Ions in HKUST-1 by XAFS During a Prolonged Exposure to Air
2017
We present an experimental investigation focused on the local structural changes taking place around Cu2+ions in metalâ organic framework (MOF) HKUST-1 for different times of exposure to air by XAFS (X-ray absorption fine structure). The analysis involves both XANES (X-ray absorption near edge structure) and EXAFS (extended X-ray absorption fine structure) regions around the Cu K-edge. Starting from the paddle-wheel structures proposed in literature, a more detailed description of the geometrical environment of Cu2+ions has been found. In particular, the paddle-wheel structure of a fresh sample, which means a pristine HKUST-1 material with a single water molecule weakly adsorbed on each C…
Slow relaxation of the magnetization in Oximato-bridged heterobimetallic Copper(II)-Manganese(III) chains
2011
The use of the oximato-containing copper(II) complexes, [Cu(Hdeg)2] (H2deg = diethylglyoxime), [Cu(Hmeg)2] (H2meg = methylethylglyoxime) and [Cu(Hdmg)2] (H2dmg = dimethylglyoxime), as ligands toward manganese(II) acetate in methanol afforded the heterobimetallic compounds of formula [MnCu(deg)2(CH3COO)(H2O)2] (1), [MnCu(meg)2(CH3COO)(H2O)2] (2) and [MnCu(dmg)2(CH3COO)(H2O)2] (3) where the starting manganese(II) ion was oxidized to manganese(III) by air. In the lack of single crystals suitable for X-ray diffraction analysis, X-ray absorption techniques (EXAFS and XANES) at 40 K were used for the structural characterization of 1-3. The analysis of the X-ray absorption data reveals that 1-3 ar…
Equilibrium, Structural and Biological Activity Studies on [Organotin(IV)]n+ Complexes
2008
Organotin(IV) compounds are characterized by the presence of at least one covalent C–Sn bond. The compounds contain tetravalent {Sn} centers and are classified as mono-, di-, tri-, and tetraorganotin(IV), depending on the number of alkyl (R) or aryl (Ar) moieties bound. The anions are usually Cl, F, O2, OH,–COO, or –S. It seems that the nature of the anionic group has only secondary importance in biological activity. The rapid rise in the industrial (catalyst in PVC and foam production), agricultural (fungicides and acaricides), and biological applications (wood, stone, and glass preservatives) of organotin(IV) compounds during the last few decades has led to their accumulation in the envir…
Tuning up the Tc in Mn(II)Cu(II) bimetallic planes and design of molecular-based magnets
1998
Abstract A family of related compounds of general formula (PPh4)2Mn2[Cu((L)]3nH2O, where PPh4+ is the tetraphenylphosphonium cation and L stands for ortho-phenylenebis(oxamate) (opba, 1), ortho-phenylene (N′-methyloxamidate) (oxamate) (Meopba, 2) and ortho-phenylenebis (N′-methyloxamidate) (Me2opba, 3), have been synthesized. The X-ray absorption near-edge structure (XANES) and extended X-ray Within absorption fine structure (EXAFS) spectra at both Mn and Cu K-edges for all three compounds, as well as their powder X-ray patterns, are consistent with a layered structure built up of parallel Mn11Cu11 two-dimensional honeycomb networks separated by PPh4+ cations. Within the antonic metallic la…
Detection of the Lowest-Lying Odd-Parity Atomic Levels in Actinium
2020
Two lowest-energy odd-parity atomic levels of actinium, 7s27pP21/2o, 7s27pP23/2o, were observed via two-step resonant laser-ionization spectroscopy and their respective energies were measured to be 7477.36(4) and 12 276.59(2) cm-1. The lifetimes of these states were determined as 668(11) and 255(7) ns, respectively. In addition, we observed the effect of the hyperfine structure on the line for the transition to P23/2o. These properties were calculated using a hybrid approach that combines configuration interaction and coupled-cluster methods, in good agreement with the experiment. The data are of relevance for understanding the complex atomic spectra of actinides and for developing efficien…
Chemical disorder and Pb207 hyperfine fields in the magnetoelectric multiferroic Pb(Fe1/2Sb1/2)O3 and its solid solution with Pb(Fe1/2Nb1/2)O3
2018
We report on the results of magnetic susceptibility, electron paramagnetic resonance, and $^{207}\mathrm{Pb}$ nuclear magnetic resonance (NMR) studies of the magnetoelectric multiferroic $\mathrm{Pb}(\mathrm{F}{\mathrm{e}}_{1/2}\mathrm{S}{\mathrm{b}}_{1/2}){\mathrm{O}}_{3}$ (PFS) ceramic, as well as its solid solution with $\mathrm{Pb}(\mathrm{F}{\mathrm{e}}_{1/2}\mathrm{N}{\mathrm{b}}_{1/2}){\mathrm{O}}_{3}$ (PFN) of different degrees of the 1:1 ordering of magnetic $\mathrm{F}{\mathrm{e}}^{3+}$ and nonmagnetic $\mathrm{S}{\mathrm{b}}^{5+}$ ions. The ordering has been studied by x-ray diffraction (XRD) and NMR methods. In particular, two spectral lines, originating from the ordered and dis…
Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy
2019
Björn Matthey (Fraunhofer IKTS, Dresden) is acknowledged for providing HfO2 and ZrO2 powders on short notice after DESY’s renowned customs office punished us. Parts of this research were carried out at Petra III at DESY, a member of the Helmholtz Association (HGF). The experiments on single Si:HfO2 thin film samples were performed at the CLAESS beamline at ALBA Synchrotron with the collaboration of ALBA staff. We would like to thank Edmund Welter for assistance (in using beamline P65) and DESY for enabling this research for proposal no. 20160591 and for travel support. T.S. acknowledges the German Research Foundation (DFG) for funding this work in the frame of the project “Inferox” (project…
Short and Medium Range Order in Se1-xTexGlasses
1997
Complementary XAFS measurements (LURE and NSLS) of Se 1 - x Te x glasses have been carried out on both the Se and Te K-edges at low and room temperatures. Using a multi-shell best fit analysis procedure, we have reconstructed the Se and Te local environment: (i) first shell intrachain nearest neighbors (Se-Se 1 , Se-Te 1 , Te-Se 1 ,and Te-Te 1 ); (ii) second shell intrachain (Se-Se 2 and Se-Te 2 ) and interchain next nearest neighbors (Se⇔Se 3 single scattering in the chains Se-Se 1 -Se 3 and Se-Te 1 -Se 3 ). For the first and second coordination shells we suggest that the intrachain chemical order increases with Te content. On the other hand, we propose a model of random distribution of Se…