Ca and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method and by the finite-difference method. All three techniques lead to similar spectra. Some differences remain close to the edge, both when comparing different calculations with each other and when comparing the calculations with earlier experimental data. Here it is found that using the full potential does not lead to significant improvement over the atomic spheres approximation and that the effect of the core hole can be limited to the photoabsorbing atom alone. Doping CaS with Eu will not affect the Ca and S K-edge XANES of CaS significantly but may give rise to a pre-edge structure not present for clean CaS.
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http://dx.doi.org/10.1107/S1600577518016144 | DOI Listing |
Inorg Chem
January 2025
Radiation Science & Technology Department, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, Delft 2629JB, The Netherlands.
The detailed crystal structure as well as the heat capacity at low temperature and standard entropy of BaMoO are reported for the first time. High-resolution X-ray and neutron diffraction were employed to reveal the structural features of this compound. BaMoO has a six-coordinated Mo and a strongly negative excess volume with respect to the binary oxides.
View Article and Find Full Text PDFEnviron Pollut
December 2024
Key Laboratory of Arable Land Conservation (Middle and Lower Reaches of Yangtse River), Ministry of Agriculture and Rural Affairs, College of Resources and Environment, Huazhong Agricultural University, Wuhan, 430070, China; Hubei Key Laboratory of Soil Environment and Pollution Remediation, College of Resources and Environment, Wuhan, 430070, China. Electronic address:
Organoarsenicals are toxic pollutants of global concern, and their environmental geochemical behavior might be greatly controlled by iron (Fe) (hydr)oxides through coprecipitation, which is rarely investigated. Here, the effects of the incorporation of dimethylarsenate (DMAs(V)), a typical organoarsenical, into the ferrihydrite (Fh) structure on the mineral physicochemical properties and Fe(II)-induced phase transformation of DMAs(V)-Fh coprecipitates with As/Fe molar ratios up to 0.0876 ± 0.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Department of Interface Science, Fritz-Haber Institute of the Max Planck Society, 14195 Berlin, Germany.
Nickel and nitrogen co-doped carbon (Ni-N-C) catalysts are attracting attention due to their exceptionally high performance in the electrocatalytic reduction of CO_{2}(CO_{2}RR) to CO. However, the direct experimental insight into the working mechanism of these catalysts is missing, hindering our fundamental understanding and their further improvement. This work sheds light on the nature of adsorbates forming under CO_{2}RR at singly dispersed Ni sites.
View Article and Find Full Text PDFStruct Dyn
November 2024
Laboratori Nazionali di Frascati - INFN, Via E. Fermi 44, 00044 Frascati, Italy.
We analyze the structures of the low-spin (LS) ground state and the high-spin (HS) lowest excited state of the iron-(II)-tris bipyridine complex ([Fe(bpy)]) using density functional theory PBE methods, modeling the solvent interactions with conductor-like polarizable continuum model. These calculations are globally benchmarked against a wide range of experimental observables that include ultraviolet-visible linear absorption and circular dichroism (CD) spectra and Fe K-edge x-ray absorption near edge spectra (XANES). The calculations confirm the already established D geometry of the LS state, as well as a departure from this geometry for the HS state, with the appearance of inequivalent Fe-N bond elongations.
View Article and Find Full Text PDFACS Omega
November 2024
Department of Applied Chemistry, School of Advanced Engineering, Kogakuin University, 2665-1 Nakano-machi Hachioji-city, 192-0015 Tokyo, Japan.
Structural changes in Ru- and Rh-loaded magnesium oxide (MgO) subjected to thermal treatment were investigated by using X-ray absorption spectroscopy. The thermal treatment of the MgO-loaded Ru and Rh nanoparticles led to the formation of Ru-MgO and Rh-MgO solid solutions, respectively. The valences of Ru and Rh in the solutions were 4+ and 3+, respectively, as determined by the Ru and Rh K-edge X-ray absorption near-edge structure (XANES).
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