The tetragonal distortions [characterized by the displacement DeltaR of the F(-) ion intervening in Cr(3+) and V(B) (B(2+) vacancy) or M(+) ion in B(2+) site] for Cr(3+)-V(B) and Cr(3+)-Li(+) centers in Cr(3+)-doped fluoroperovskites KBF(3) (B=Mg, Zn) and ACdF(3) (A=K, Rb, Cs) and also for Cr(3+)-Na(+) center in KZnF(3) have been studied by calculating the EPR parameters D, g(parallel) and g(perpendicular) from the crystal-field theory. From the studies, an interesting trend is suggested, i.e., when the size of the co-doped monovalent impurity M(+) in the nearest neighbor B(2+) site is comparable to that of the replaced B(2+) ion, the displacement DeltaR of the intervening F(-) ion in Cr(3+)-M(+) center is smaller than that in Cr(3+)-V(B) center and if the M(+) iron is much smaller or much larger than that of the replaced B(2+) ion, the displacement DeltaR in Cr(3+)-M(+) center is greater than that in Cr(3+)-V(B) center. The causes of the trend are discussed.
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http://dx.doi.org/10.1016/j.saa.2005.09.002 | DOI Listing |
J Mol Model
January 2025
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Krakow, Poland.
Context: The analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl + CH3Cl, (iii) HCN/CNH isomerization assisted by water, (iv) CO + HF → C(O)HF was performed, in terms of changes in the deformation density (Δr) and the deformation of MEP (ΔMEP). The main goal was to further examine the utility of the ΔMEP as a descriptor of chemical bonding, and to compare the pictures resulting from Δr and ΔMEP. Both approaches clearly show that the main changes in the electronic structure occur in the TS region.
View Article and Find Full Text PDFNat Commun
October 2024
Solid State Physics Laboratory, ETH Zürich, 8093, Zürich, Switzerland.
J Chem Phys
September 2024
Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, Madhya Pradesh, India.
Magn Reson Chem
October 2024
Jiangxi Province Key Laboratory of Optoelectronic Information Science and Technology, Nanchang Hangkong University, Nanchang, Jiangxi, China.
The defect models of the orthorhombical and tetragonal Cu centers in Pb[ZrTi]O are attributed to Cu ions occupying the sixfold coordinated octahedral Ti site with and without charge compensation, respectively. The electron paramagnetic resonance (EPR) g factors g (i = x, y, z) of the Cu centers in Pb[ZrTi]O are theoretically studied by using the perturbation formulas of a 3d ion under orthorhombically and tetragonally elongated octahedra. Based on the calculation, the impurity off-center displacements are about 0.
View Article and Find Full Text PDFJ Prosthet Dent
July 2024
Professor and Chairman, Department of Prosthodontics, Gangnam Severance Dental Hospital, Yonsei University College of Dentistry, Seoul, Republic of Korea. Electronic address:
Statement Of Problem: Axial displacement is inevitable when connecting scan bodies to implants for digital scans using intraoral scanners, and axial displacement may reduce implant position accuracy in digital casts. However, studies assessing scan body type and accuracy are lacking.
Purpose: The purpose of this in vitro study was to assess the linear and angular displacements of implants in digital casts using 2 scan body types with or without a vertical stop to minimize the axial displacement and 2 internal conical connection implants (ICCIs) with different internal conical angles.
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