研究三方晶系 ZnCO3 晶体中四方 Cu2+ 中心的光学光谱和 EPR g 因子。
Investigations of the optical spectra and EPR g factors for the tetragonal Cu2+ centers in trigonal ZnCO3 crystal.
机构信息
Department of Material Science, Sichuan University, Chengdu, People's Republic of China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jan;75(1):458-60. doi: 10.1016/j.saa.2009.11.008. Epub 2009 Nov 10.
Two distinctive theoretical methods, the complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM), are employed to calculate the optical band positions and EPR g factors g(||), g(perpendicular) for the tetragonal Cu(2+) centers in trigonal ZnCO(3) crystal. The results from the two methods coincide and are also in good agreement with the experimental values. So both the CDM and PTM are adequate for the investigations of optical and EPR data for d(9) ions in crystals. The tetragonal distortion due to the static Jahn-Teller effect for the tetragonal Cu(2+) centers in trigonal Zn(2+) site of ZnCO(3) is also acquired from the calculations. The results are discussed.
采用完全对角化（能量矩阵）方法（CDM）和微扰理论方法（PTM）两种独特的理论方法，计算了三角 ZnCO3 晶体中四方 Cu2+中心的光学能带位置和 EPR g 因子 g(||)、g(perpendicular)。两种方法的结果吻合较好，与实验值也吻合较好。因此，CDM 和 PTM 都适用于研究 d(9)离子在晶体中的光学和 EPR 数据。还从计算中获得了由于三角 ZnCO3 中 Zn2+位的四方 Cu2+中心的静态 Jahn-Teller 效应引起的四方畸变。讨论了结果。
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