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电子科技大学学报 2018
PHZS:Cu2+的EPR谱和局域结构研究
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Abstract:
采用Cu2+离子正交对称电子顺磁共振（EPR）参量的高阶微扰公式计算K2Zn（SO4）2·6H2O：Cu2+的EPR参量g因子（gx，gy，gz）和超精细结构常数（Ax，Ay，Az）。研究结果表明，K2Zn（SO4）2·6H2O中[Cu（H2O）6]2+基团的Cu2+-H2O键长分别为Rx ≈ 0.197 nm，Ry ≈ 0.213 nm，Rz ≈ 0.224 nm；中心金属离子基态波函数混合系数分别为α ≈ 0.978和β ≈ 0.209。所得EPR参量理论值与实验符合很好。
| [1] | NEWAN D J, NG B. The superposition model of crystal fields[J]. Reports on Progress in Physics, 1989, 52(6):699-762. |
| [2] | DONG Hui-ning, WU X X, WU Shao-yi, et al. Studies on defect structures of Mn2+ and Fe3+ impurity centers in ZnO crystals[J]. Acta Phys Sin, 2002, 51(3):616-619. |
| [3] | 李超英, 付金仙, 董明, 等. DHMS中掺杂Cu2+电子顺磁共振参量及局部结构[J]. 电子科技大学学报, 2016, 45(3):361-364. LI Chao-ying, FU Jin-xian, DONG Ming, et al. Theoretical investigation of the electron paramagnetic resonance parameters and local structures for DHMS:Cu2+[J]. Journal of University of Electronic Science & Technology of China, 2016, 45(3):361-364. |
| [4] | PETRASHEN V E, YABLOKOV Y V, DAVIDOVICH R L. The lattice structure parameters and configuration of Cu2+ Jahn-Teller centres in tutton salt crystals[J]. Phys Status Solidi (b), 1980, 101(1):117-125. |
| [5] | MCGARVEY B R. The isotropic hyperfine interaction[J]. J Phys Chem, 1967, 71(1):51-66. |
| [6] | DONG H N, WU S Y, LI P. Theoretical explanation of EPR parameters for Cu2+ ion in TiO2 crystal[J]. Physica Status Solidi (b), 2004, 241(8):1935-1938. |
| [7] | 李超英, 杨建荣. Ca(OD)2:Cu2+局部结构及自旋哈密顿参量研究[J]. 电子科技大学学报, 2012, 41(3):405-407. LI Chao-ying, YANG Jian-rong. Theoretical explanation of the local structures and spin Hamiltonian parameters in Ca(OD)2 of the tetragonal Cu2+ center[J]. Journal of University of Electronic Science & Technology of China, 2012, 41(3):405-407. |
| [8] | ZHANG H M, WAN X, ZHANG Z M. Theoretical studies of the spin Hamiltonian parameters and local structures for the tetragonal Cu2+ and Ni3+ centers in Mg2TiO4[J]. Journal of Structural Chemistry, 2013, 549:226-230. |
| [9] | WU Shao-yi, DONG Hui-ning, WEI W H. Investigation of the Spin Hamiltonian Parameters and the Local Structure of Two Ni3+ Centers in KTaO3[J]. Z Naturforsch 2004, 59a:203-208. |
| [10] | HOFFMANN S K, GOSLAR J, HILCZER W, et al. Electron spin relaxation of vibronic Cu(H2O)6 complexes in K2Zn(SO4)2·6H2O single crystals[J]. J Phys:Condens Matter, 2001, 13(4):707-718. |
| [11] | ZHANG Zhi-hong, WU Shao-yi, HU Xian-fan, et al. Theoretical investigations of the spin Hamiltonian parameters and local angular variations for the trigonal V3+ centers in alum compounds[J]. Phys Chem Miner, 2014, 41(4):273-280. |
| [12] | ZHANG Hua-ming, WU Shao-yi, KUANG Min-quan, et al. Investigation of the EPR parameters and local structures for Cu2+ in Bis(l-asparaginato) M(Ⅱ) catalysts (M=Zn, Cd, Mg)[J]. Journal of Physics & Chemistry of Solids, 2012, 73(7):846-850. |
| [13] | WU Shao-yi, GAO Xiu-ying, DONG Hui-ning. Investigations on the angular distortions around V2+ in CsMgX3(X=Cl, Br, I)[J]. Journal of Magnetism & Magnetic Materials, 2006, 306(1):67-73. |
| [14] | ZHANG Hua-ming, XIAO Wen-bo, WAN Xiong. Theoretical studies of the local structures and electron paramagnetic resonance parameters for Cu2+ center in Zn(C3H3O4)2(H2O)2 single crystal[J]. Radiation Effects & Defects in Solids, 2014, 169(7):603-609. |
| [15] | 董会宁, 王珏, 孙雷, 等. 钛酸铅晶体中3种Cu2+离子中心的电子顺磁共振研究[J]. 重庆邮电大学学报, 2007, 19(6):762-763. DONG Hui-ning, WANG Jue, SUN Lei, et al. Investigation of spin Hamitonian parameters for bivalent copper ion in Lead Titanate Crtstal[J]. Journal of Chongqing University of Posts & Telecommunications, 2007, 19(6):762-763. |
| [16] | KUANG Min-quan, WU Shao-yi, ZHANG Hua-ming. Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3[J]. J Phys Chem Solids, 2012, 73(18):1601-1604. |
| [17] | ABRAGAM A, BLEANEY B. Electron paramagnetic resonance of transition Ions[M]. Oxford:Clarendon Press, 1970. |
