稀土元素镨掺入络合物局域特性的研究

Due to the particular electronic structure, Lanthanon are characterized by big atomic or ionic magnetic moment and active biochemical properties, which makes them act with other complexes easily and bring new physical and chemical properties for the complexes, especially in the aspect of optical, electric, magnetic behavior and catalyzer. These have presented important applications in the civil economy and modern technological fields. In order to establish a theoretical method of describing the interrelation between the magnetic structure of rare earth ions and lattice structure, we will take the complex doped with rare earth Pr3+ ion as the research object and adopt the combination of Racah irreducible tensor with Slater determination wave functions. The detailed refers to: constructing the complete space basis of 4f2 configuration ions, putting forward the proper crystal field model, expressing the crystal field parameters as the functions of the lattice structure, establishing the complete energy matrix based upon the group chain, connecting the magnetic structure of 4f electrons with crystal lattice structure, researching the influence of rare earth ions on the energy levels of complex in different symmetric environment using the diagonalization calculations, and determining the local lattice structure parameters. This work will promote the cognition to the micro-mechanism, advance the crossing development of condensed matter physics with the related field, and provide the theoretical evidence for designing and synthesizing new styled rare earth materials.

稀土元素特殊的电子层结构使其具有较大的原子或离子磁矩和非常活跃的生物化学活性，极易与其它物质发生反应而产生新的物理化学性质，尤其在光电磁及其催化性能方面，已在国民经济和现代科技各领域得到了重要应用。本项目拟采用Racah不可约张量法和Slater行列式波函数方法，以稀土离子镨Pr3+掺入络合物为研究对象，建立一种能描述稀土离子电磁结构与晶格结构相互联系的理论分析方法。具体内容包括：构造稀土4f2组态离子完备的空间基矢，提出符合稀土离子特征的晶场模型，将晶场参量描述成晶格结构参数的函数，并在群链的基础上构造完全能量矩阵，建立稀土4f电子电磁结构与晶体晶格结构的相互关联，通过对角化计算研究稀土离子在不同对称性的晶格结构中对络合物能级的影响，进而确定出晶体的局域晶格结构参数。此研究方法将提升人们对体系微观机理的认知，促进凝聚态物理与相关领域的交叉发展，为新型稀土材料的设计与合成提供理论依据。

稀土元素特殊的电子层结构使其具有较大的原子或离子磁矩和非常活跃的生物化学活性，已在国民经济和现代科技各领域得到了重要应用。在本项目的执行中，通过构造稀土4f 2组态离子完备的空间基矢，已建立起一种描述稀土离子镨（Pr3+）电磁结构与络合物能级结构相互联系的理论分析方法。主要以稀土离子镨Pr3+掺入络合物LaCl3为研究对象，构造了Pr3+在具有C3h对称的晶体中完全能量矩阵，通过对角化计算研究了Pr3+对络合物LaCl3能级的影响。研究结果表明Pr3+的掺入使LaCl3的13个J-多重态被分成61个Stark能级。所得能级数据与实验吻合较好，相对误差在1%的范围内，计算结果将为与能级相关的络合物的其他性质提供参考数据。研究了Mn2+在Cs2NaLaCl6中的EPR谱分裂，确定了Cs2NaLaCl6：Mn2+体系中两种不同占位的局域晶格结构，为处理过渡族元素掺杂问题提供了有效的方法。