Theoretical investigation of the electron paramagnetic resonance parameters and local structures for DHMS:Cu2+

被引：0

作者：

Li C.-Y. ^{[1
]}

Fu J.-X. ^{[1
]}

Dong M. ^{[2
]}

Huang Y. ^{[1
]}

Mao J.-J. ^{[1
]}

机构：

[1] School of Physics and Electronic Information, Shangrao Normal University, Shangrao, 334000, Jiangxi

[2] Library of Shangrao Normal University, Shangrao, 334000, Jiangxi

来源：

| 1600年 / Univ. of Electronic Science and Technology of China卷 / 45期

关键词：

Crystal field theory; Cu[!sup]2+[!/sup] ion; Defect structure; DHMS crystal; Electron paramagnetic resonance;

D O I：

10.3969/j.issn.1001-0548.2016.02.008

中图分类号：

学科分类号：

摘要：

Based on the crystal field theory, the anisotropic g factors gii and the hyperfine structure constants Aii for (NH4)2Mg(SO4)2·6H2O:Cu2+ are theoretically investigated by using the high-order perturbation formulas of these electron paramagnetic resonance (EPR) parameters for a 3d9 ion in rhombically (C4v) elongated octahedra. In the calculated formulas, the crystal field parameters are set up from the superposition model and the admixture of d-orbitals in the ground state wave function is taken into account. According to the calculations, the local structure values [Cu(H2O)6]2+ clustering in (NH4)2Mg(SO4)2·6H2O crystal are: Rx≈0.1872 nm, Ry≈0.2033 nm, Rz≈0.2292 nm; and the mixing coefficients of the ground state wave function parameters α and β are 0.995 and 0.0999, respectively. The calculated results show good agreement with the experimental data, and the reasonableness of these results is discussed. © 2016, Editorial Board of Journal of the University of Electronic Science and Technology of China. All right reserved.

引用

页码：361 / 364

页数：3

共 20 条

[1] Maslen E.N., Ridout S.C., Watson K.J., Et al., The structures of tutton's salts. I. diammonium hexaaquamagnesium-(II) sulfate, Acta Cryst C, 44, 3, pp. 409-412, (1988)
[2] Petrashen V.E., Yablokov Y.V., Davidovich R.L., The lattice structure parameters and configuration of Cu2+ Jahn-Teller centres in tutton salt crystals, Phys Status Solidi (B), 101, 1, pp. 117-125, (1980)
[3] Zheng W.C., Zhang D.T., Su P., Et al., Studies of the optical band positions and EPR g factors for Cu(H2O)62+ centers in tutton salt crystals, Spectrochim Acta A, 81, 1, pp. 548-551, (2011)
[4] Zhang H.-M., Yi J.-L., Xiao W.-B., Theoretical investigation of the local structures and spin Hamiltonian parameters for zinc 1-malate trihydrate: Cu2+, J Synth Cryst, 43, 3, pp. 708-711, (2014)
[5] Wei Q., Investigations of the optical and EPR spectra for Cr3+ ions in diammonium hexaaqua magnesium sulphate single crystal, Acta Phys Pol A, 118, 4, pp. 670-672, (2010)
[6] Kripal R., Pandey S.D., Misra M.G., EPR, optical absorption and superposition model studies of Fe3+-doped diammonium hexaaqua magnesium sulfate: A case of hyperfine structure, Appl Magn Reson, 44, 11, pp. 1295-1310, (2013)
[7] Kripal R., Misra M.G., EPR and optical absorption study of Cu2+-doped diammonium hexaaqua magnesium sulphate single crystals, Appl Magn Reson, 44, 3, pp. 411-434, (2013)
[8] Zhang H.M., Wu S.Y., Kuang M.Q., Et al., Investigation of the EPR parameters and local structures for Cu2+ in Bis(L-asparaginato) M(II) catalysts (M=Zn, Cd, Mg), J Phys Chem Solids, 73, 7, pp. 846-850, (2012)
[9] Dong H.N., Wu S.Y., Li P., Theoretical explanation of EPR parameters for Cu2+ ion in TiO2 crystal, Phys Status Solidi (B), 241, 8, pp. 1935-1938, (2004)
[10] Aygun Z., Variable temperature EPR studies of Cu2+ and VO2+ doped potassium dihydrogen citrate (C6H7KO7), Spectrochim Acta A, 104, pp. 130-133, (2013)

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