Cu1-xHxZr2(PO4)3中Cu^2+的EPR谱和局域结构研究  

A Theoretical Study of the EPR Spectra and Local Structures of Cu^2+ Center in CuHZr(PO)

作　　者：周梓发[1] 陈富 张华明 ZHOU Zi-fa;CHEN Fu;ZHANG Hua-ming(School of Physics and Electronic Information,Shangrao Normal University,Shangrao 334000,China;School of Testing and Optoelectronic Engineering,Nanchang Hangkong University,Nanchang 330063,China)

机构地区：[1]上饶师范学院物理与电子信息学院,江西上饶334001 [2]南昌航空大学测试与光电工程学院,江西南昌330063

出　　处：《波谱学杂志》2020年第3期399-406,共8页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金资助项目(11764028);江西省教育厅基金资助项目(GJJ180524)。

摘　　要：本文采用Cu^2+斜方对称电子顺磁共振(EPR)参量的高阶微扰公式计算了晶体Cu1-xHxZr2(PO4)3中Cu^2+的EPR参量(g因子和超精细结构常数A因子).计算结果表明,晶体Cu1-xHxZr2(PO4)3中[CuO6]10-基团的Cu-O键长分别为R||≈0.241 nm,R⊥≈0.215 nm,平面键角t≈80.1?;由于对称性降低,中心金属离子基态2A1g(θ)和2A1g(ε)有一定程度混合,混合系数a≈0.995.所得EPR谱图的理论计算值与实验数据符合得很好.Electron paramagnetic resonance(EPR) parameters(i.e., g factor and hyperfine structure constant A) of the Cu^2+ centers in Cu+1-xHxZr2(PO4)3 were simulated theoretically using high-order perturbation formulas for Cu^2+ in rhombically elongated octahedra. The Cu-O bond-lengths of the [CuO6]10- cluster in the Cu1-xHxZr2(PO4)3 crystal were found to be R|| ≈0.241 nm and R⊥≈ 0.215 nm. The plane bond angle was τ ≈ 80.1?. Because of reduced symmetry, the ground state wave function exhibited admixtures between 2A1g(θ) and 2A1g(ε) with a mixing coefficient a ≈0.995. The calculated EPR parameters showed good agreement with the experimental data.

关 键 词：Cu1-xHxZr2(PO4)3 晶体场理论 电子顺磁共振(EPR) 局域结构 

分 类 号：O737[理学—晶体学] O433[机械工程—光学工程]