Cu^(2+)在晶体K_2Cd(SO_4)_2·6H_2O中的电子顺磁共振参量及局部结构的理论研究  

Theoretical Investigation of the Electron Paramagnetic Resonance Parameters and Local Structures for K_2Cd(SO_4)_2·6H_2O∶ Cu^(2+)

作　　者：李超英[1] 涂虬[1] 顾磊[1] 郑雪梅[1] 

机构地区：[1]上饶师范学院物理与电子信息学院,上饶334000

出　　处：《人工晶体学报》2014年第11期2982-2986,共5页Journal of Synthetic Crystals

基　　金：国家自然科学基金(11365017;61362019)

摘　　要：在晶体场理论的基础上,由重叠模型建立了杂质中心结构参数与电子顺磁共振(EPR)参量之间的定量关系;利用3d9离子正交(D2h)伸长八面体对称EPR参量的高阶微扰公式计算了K2Cd(SO4)2·6H2O∶Cu2+的g因子gi(i=x,y,z)和超精细结构常数Ai。研究表明,K2Cd(SO4)2·6H2O晶体中络离子[Cu(H2O)6]2+的Cu2+-H2O键长分别为Rx≈0.181 nm,Ry≈0.199 nm,Rz≈0.232 nm,局域结构为沿C4轴方向呈正交伸长八面体(D2h)结构。所得EPR参量理论计算与实验符合较好,并对上述结果进行了讨论。Based on the crystal field theory,the relationship between the EPR parameters and the local structure of the impurity center was set up from the superposition model. The anisotropic g factors gi（ i =x,y,z） and the hyperfine structure constants Aifor K2Cd（ SO4）2·6H2O ∶ Cu2 ＋were theoretically investigated by using the high-order perturbation formulas of these electron paramagnetic resonance（ EPR） parameters for a 3d9 ion in orthorhombically（ D2h） elongated octahedra. According to the calculations,the local structure values [Cu（ H2O）6]2 ＋cluster in K2Cd（ SO4）2·6H2O crystal are： Rx≈0. 181 nm,Ry≈ 0. 199 nm,Rz≈ 0. 232 nm. The calculation results based on the above local elongation showed good agreement with the experimental data, and the reasonableness of these results was discussed.

关 键 词：电子顺磁共振 重叠模型 K2Cd(SO4)2·6H2O∶Cu2+ 

分 类 号：O737[理学—晶体学]