Search results for " absorption spectroscopy"
showing 10 items of 293 documents
Infrared Absorption Spectroscopy
2021
Infrared (IR) absorption spectroscopy is one of the most important analytical techniques available to study different kinds of samples including solids, semisolids, biological materials, films, liquids, solutions, and gases. IR spectroscopy not only uses the so-called infrared absorption, but also other techniques such as the attenuated total reflection method, diffuse reflectance method, reflection-absorption method, photoacoustic spectroscopy, and emission spectroscopy. IR spectroscopy is a technique based on the vibrations of the atoms of a molecule. An infrared spectrum is obtained by passing infrared radiation through a sample and determining what fraction of the incident radiation is …
Theory of CaL2,3-edge XAS using a novel multichannel multiple-scattering method
2003
A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic multiplet-like effects, owing to the Coulomb interaction of photoelectrons and the 2p hole, are taken into account through a configuration interaction ansatz for the final-state wavefunction. The various multiplet states lead to a set of channels for the photoelectron wavefunction, which is calculated in multiple-scattering theory. The method is applied to Ca, an important element for biological ap…
Cytochrome c in a Dry Trehalose Matrix: Structural and Dynamical Effects Probed by X-Ray Absorption Spectroscopy
2007
AbstractWe report on the structure and dynamics of the Fe ligand cluster of reduced horse heart cytochrome c in solution, in a dried polyvinyl alcohol (PVA) film, and in two trehalose matrices characterized by different contents of residual water. The effect of the solvent/matrix environment was studied at room temperature using Fe K-edge x-ray absorption fine structure (XAFS) spectroscopy. XAFS data were analyzed by combining ab initio simulations and multi-parameter fitting in an attempt to disentangle structural from disorder parameters. Essentially the same structural and disorder parameters account adequately for the XAFS spectra measured in solution, both in the absence and in the pre…
[99mTc]Ca-Phytate: Some colloidal characteristics related to the optimal preparation conditions
1983
Abstract Some physico-chemical characteristics of the colloidal radiopharmaceutical [ 99 m Tc]Ca-phytate related to optimal preparation conditions have been studied. (1,2) It is demonstrated that the Ca 2+ -phytate stoichiometry is 6:1. Two different Ca-phytate colloids seem to be formed, mainly depending on the Ca 2+ :phytate molar ratio-one of low mycelar size for a 1:1 Ca 2+ :phytate molar ratio ( cmc ∗ = 5.10 −5 M ) , and another one, with a higher mycelar size for a 6:1 molar ratio (cmc = 8.10 −5 M). This last one it probably better for providing a good quality splenic uptake.
Local structure and lattice dynamics of cubic Y2O3: an x-ray absorption spectroscopy study
2015
Classical molecular dynamics was used to interpret the temperature dependent (300-1273 K) Y K-edge x-ray absorption spectra of cubic c-Y2O3 and to validate two force-field models. It was shown that both models reproduce well thermal disorder effect, however are less accurate in description of static octahedra distortion around yttrium atoms. The temperature dependencies of mean-square displacements and mean-square relative displacements were obtained from molecular dynamics simulations for the first two shells of yttrium. The importance of anharmonic effects was demonstrated by comparison of molecular dynamics and lattice dynamics results.
EXAFS and XANES analysis of oxides at the nanoscale
2014
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence.
Heptagon-Containing Nanographene Embedded into [10]Cycloparaphenylene
2023
We report the synthesis and characterization of a novel type of nanohoop, consisting of a cycloparaphenylene derivative incorporating a curved heptagon-containing π-extended polycyclic aromatic hydrocarbon (PAH) unit. We demonstrate that this new macrocycle behaves as a supramolecular receptor of curved π-systems such as fullerenes C60 and C70, with remarkably large binding constants (ca. 107 M−1), as estimated by fluorescence measurements. Nanosecond and femtosecond spectroscopic analysis show that these host-guest complexes are capable of quasi-instantaneous charge separation upon photoexcitation, due to the ultrafast charge transfer from the macrocycle to the complexed fullerene. These r…
X-ray absorption spectroscopy studies of the off-center Ni2+ions in Ni c Mg 1-c O solid solutions
1996
In this work we present the x-ray absorption spectroscopy study of NicMg1-cO (0.01 <EQ c <EQ 1) solid solutions. The extended x-ray absorption fine structure (EXAFS) above the Ni K-edge was analyzed using the multi-shell fitting procedure. It was found that nickel ions are located in a distorted environment and shift upon dilution to the off- center positions. This fact follows from two main results: (1) in the first shell, the average Ni- O distance increases linearly upon dilution; (2) in the second shell, the average Ni-Ni distance remains unchanged and decreases slightly at low nickel concentration while the dependence of the Ni-Mg distance has a break at c approximately equals 0.6 and …
Mn, Fe, Zn and As speciation in a fast-growing ferromanganese marine nodule
2004
The speciation of Mn, Fe, As and Zn in a fast-growing (0.02mm/yr), shallow-marine ferromanganese nodule has been examined by micro X-ray fluorescence, micro X-ray diffraction, and micro X-ray absorption spectroscopy. This nodule exhibits alternating Fe-rich and Mn-rich layers reflecting redox variations in water chemistry. Fe occurs as two-line ferrihydrite. The As is strictly associated with Fe and is mostly pentavalent, with an environment similar to that of As sorbed on or coprecipitated with synthetic ferrihydrite. The Mn is in the form of turbostratic birnessite with ~;10 percent trivalent manganese in the layers and probably ~;8 percent corner-sharing metal octahedra in the interlayer…
Investigation of precipitate in an austenitic ODS steel containing a carbon-rich process control agent
2018
This work has been carried out within the framework of the German Helmholtz Association and has received funding from the topic “Materials Research for the Future Energy Supply”. The work of M. Parish and Rainer Ziegler is gratefully acknowledged. Thanks are also due to the team of the chemical laboratory at the KIT for performing the chemical analysis. The help of the beamline staff at ELETTRA (project 20140052 ) synchrotron radiation facility is acknowledged. We acknowledge support by Deutsche Forschungsgemeinschaft and Open Access Publishing Fund of Karlsruhe Institute of Technology.