DHMS中掺杂Cu^(2+)电子顺磁共振参量及局部结构  

Theoretical Investigation of the Electron Paramagnetic Resonance Parameters and Local Structures for DHMS: Cu^(2+)

作　　者：李超英[1] 付金仙[1] 董明[2] 黄瑛[1] 毛杰健[1] 

机构地区：[1]上饶师范学院物理与电子信息学院,江西上饶334000 [2]上饶师范学院图书馆,江西上饶334000

出　　处：《电子科技大学学报》2016年第3期361-364,共4页Journal of University of Electronic Science and Technology of China

基　　金：国家自然科学基金(11365017;11465015);江西省教育厅项目(GJJ 151058)

摘　　要：基于晶体场模型,利用3d9离子斜方(C4v)伸长八面体对称EPR参量的高阶微扰公式,计算了(NH4)_2Mg(SO_4)_2·6H_2O:Cu^(2+)的g因子gii和超精细结构常数Aii。公式中晶场参量由重叠模型确定,计算中考虑了d轨道基态波函数的混合。研究结果表明,晶体(NH4)_2Mg(SO)_2·6H_2O中络离子[Cu(H_2O)6]^(2+)的Cu^(2+)4-H_2O键长Rx约为0.187 2 nm,Ry约为0.203 3 nm,Rz约为0.229 2 nm;中心金属离子基态波函数混合系数a和b分别为0.995和0.099 9。所得EPR参量理论计算与实验符合很好,并对上述结果进行了讨论。Based on the crystal field theory, the anisotropic g factors g, and the hyperfine structure constants Aii for （NHg）2Mg（SO4）2·6HEO：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（H20）6]2＋ clustering in （NH4）2Mg（SO4）E·6H20 crystal are： Rx 0.1872 nm, Ry = 0.2033 nm, R2 = 0.2292 nm; and the mixing coefficients of the ground state wave function parameters a and/3 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.

关 键 词：晶体场理论 Cu2+离子 缺陷结构 晶体 DHMS 电子顺磁共振 

分 类 号：O737[理学—晶体学]