Theoretical studies of the EPR parameters and local structures for the two Cu2+centers in Cd(HCOO)2·2H2O

2018 ◽  
Vol 56 (5) ◽  
pp. 305-310 ◽  
Author(s):  
H.M. Zhang ◽  
W.B. Xiao ◽  
Xiong Wan
Keyword(s):  
Theoretical Studies ◽  
Local Structures ◽  
Epr Parameters

Theoretical Studies of the Local Structures and EPR Parameters for the Rhombic Cu2+ Center in Cu0.5Zr2(PO4)3 Phosphate

2015 ◽  
Vol 70 (7) ◽  
pp. 553-557
Author(s):  
Li Chao-Ying ◽  
Huang Ying ◽  
Tu Qiu
Keyword(s):  
Local Structure ◽  
Bond Angle ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Electron Paramagnetic ◽  
Distortion Angle ◽  
Good Agreement

AbstractThe local structure of the rhombic Cu2+ center in Cu0.5Zr2(PO4)3 phosphate is investigated by using the high-order perturbation formulas of electron paramagnetic resonance (EPR) parameters, g-factors gi (i=x, y, z), and hyperfine structure constants Ai for 3d9 ions in rhombically elongated octahedral symmetry. According to the studies, the local axial distortion angle Δα (≈ 5.1°) and the planar bond angle θ (≈ 83.8°) in [CuO6]10- cluster was obtained. The theoretical EPR parameters based on the aforementioned local structure parameters show good agreement with the observed values, and some improvement have been made as compared with the previous studies.

Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets

2007 ◽  
Vol 29 (8) ◽  
pp. 1014-1018 ◽  
Author(s):  
Shao-Yi Wu ◽  
Qiang Fu ◽  
Ji-Zi Lin ◽  
Hua-Ming Zhang
Keyword(s):  
Theoretical Studies ◽  
Local Structures ◽  
Epr Parameters

Theoretical studies of the EPR spectra and local structures for Cu2+ and V4+ doped halo-borate glasses

2021 ◽  
Vol 271 ◽  
pp. 115245
Author(s):  
Wei Jin ◽  
Xiao-Hong Chu ◽  
Chang-Chun Ding ◽  
Yong-Gen Xu ◽  
Jia Fu ◽  
...  
Keyword(s):  
Epr Spectra ◽  
Borate Glasses ◽  
Theoretical Studies ◽  
Local Structures

Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals

2021 ◽  
Vol 76 (4) ◽  
pp. 299-304
Author(s):  
Fu Chen ◽  
Jian-Rong Yang ◽  
Zi-Fa Zhou
Keyword(s):  
Crystal Field ◽  
Elongation Ratio ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Theoretical Results ◽  
Good Agreement

Abstract The electron paramagnetic resonance (EPR) parameters (g factor g i , and hyperfine structure constants A i , with i = x, y, z) and local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) are theoretically investigated using the high order perturbation formulas of these EPR parameters for a 3d 9 ion under orthorhombically elongated octahedra. In the calculations, contribution to these EPR parameters due to the admixture of d-orbitals in the ground state wave function of the Cu2+ ion are taken into account based on the cluster approach, and the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the studied EPR parameters with the local structures of the Cu2+ centers. Based on the calculations, the Cu–H2O bonds are found to suffer the axial elongation ratio δ of about 3 and 2.9% along the z-axis, meanwhile, the planar bond lengths may experience variation ratio τ (≈3.8 and 1%) along x- and y-axis for Cu2+ center in (NH4)2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O, respectively. The theoretical results show good agreement with the observed values.

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