晶体zinc 1-malate trihydrate∶Cu^(2+)的自旋哈密顿参量及局部结构的理论研究  

Theoretical Investigation of the Local Structures and Spin Hamiltonian Parameters for Zinc 1-malate Trihydrate∶Cu2

作　　者：张华明[1] 易江林[1] 肖文波[1] 

机构地区：[1]南昌航空大学无损检测教育部重点实验室,南昌330063

出　　处：《人工晶体学报》2014年第3期708-711,共4页Journal of Synthetic Crystals

基　　金：国家自然科学基金(11304145);江西省自然科学基金(20132BA212002;20132BAB202003)

摘　　要：在晶体场理论的基础上,利用四角对称3d9离子自旋哈密顿参量高阶微扰公式计算了Zinc 1-malate trihydrate:Cu2+的g因子(g//,g⊥)和超精细结构常数(A//,A⊥)。结果表明,由于Jahn-Teller效应,Zinc 1-malate trihydrate:Cu2+晶体中配体氧八面体沿C4轴方向伸长约0.0033 nm,络离子[CuO6]10-的键长R//≈0.2157 nm,R⊥≈0.2058 nm;局域结构沿C4轴方向呈伸长八面体结构。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 anisotropic g factors （g// and g = ） and the hyperfine structure constants （A//and A. ） are theoretically investigated using the high-order perturbation formulas of the spin Hamihonian parameters for a 3d9 ion in tetragonal octahedra. From the calculations, the oxygen octahedron is found to undergo the local elongation of O. 0033 nm along the C4 axis in zinc 1- malate trihydrate：Cu2~ crystal due to Jahn-Teller effect, and the bond length are R// = 0. 2157 nm, R=0.2058 nm for [ CuO6 ]10- cluster. Then, the local structure around the CuE＋ possesses a elongated tetragonal distortion along C4 axis. The calculation results based on the above local elongation show good agreement with the experimental data, and the reasonableness of these results are discussed.

关 键 词：电子顺磁共振(EPR) 晶体场 ZINC 1-malate TRIHYDRATE 

分 类 号：O737[理学—晶体学]