孔雀石和蓝铜矿的局域结构和吸收光谱的研究  

Investigation on the Local Structure,Optical Absorption Spectra of Malachite and Azurite

作　　者：彭松山[1] 陈太红[1] 谌家军[1] 

机构地区：[1]西华师范大学物理与电子信息学院,南充637002

出　　处：《硅酸盐通报》2008年第5期1040-1043,1047,共5页Bulletin of the Chinese Ceramic Society

基　　金：四川省教育厅青年科研基金(2006B041);四川省教育厅重点项目基金(2006C022)资助项目

摘　　要：在晶体场理论的基础上,采用半自洽场(Semi-SCF)自由Cu2+的d轨道模型和点电荷模型,建立了过渡金属离子矿物晶体的局域结构和吸收光谱之间的定量关系,统一的解释了孔雀石和蓝铜矿的局域结构和Cu2+的不同占位时的吸收光谱,所得理论计算结果与实验值一致,同时在理论上预测了它们的顺磁g因子,这为进一步研究孔雀石和蓝铜矿的结构、光学、磁学、热学及高压等性质提供了理论依据。Based on the crystal field theory, the semi-SCF d-orbit wave functions model of free Cu^2＋ ions and the point-charge model are adopted to establish the quantificational relationship between the local structure and the optical absorption spectrum. The local structure and the optical absorption spectra of malachite and azurite for two sites of Cu^2＋ ions are explained uniformly. The theoretical calculations agree with the experiment findings well, the unknown electron paramagnetic resonance （EPR） spectrum is calculated at the same time. This work provides a theoretical basis for investigations on the structure, optical proportion, magnetic proportion, heat proportion and high-pressure proportion et al of malachite and azurite..

关 键 词：晶体场 局域结构 吸收光谱 电子顺磁共振 

分 类 号：O737[理学—晶体学]