本文对自旋转换配合物[Fe（C4H4N2）{Pt（CN）4}]进行了晶体结构的理论研究，分析表明XRD测量给出的结构只是一个理想化的结构，不适用于理论计算．我们通过第一性原理计算给出的晶格结构空间群为P2／m，相比较XRD的理想结构的空间群P4／m，其对称性降低，该体系实际属于单斜晶系，而不是测量中所给出的四方晶系的结构．通过对比实验数据特别是对低温相的分析，看出对该配合物的理论计算得出的结构常数及键长与实验数据相吻合．用局域密度近似和广义梯度近似算得的低温相的能量分裂分别为2．7824eV和2．5617eV，故低自旋态为低温相的稳态，这也与实验结论很好的吻合．
The structure of spin-crossover complex [Fe（C4H4N2） {Pt（CN）4 }] is investigated in theory, which shows that the crystallographic data by XRD is not a structure for theory analysis, but an ideal structure. First-principle calculations show that the space group of the practical structure is P2/m, with the lowered symmetry compared with the XRD space group of P4/m. This system should be the monoelinic but not tetragonal crystal. By the com- parison of experiment data, especially the analysis of low-temperature form, it can be found that the calculated structure constant and bond length are consistent with the experiment. The energy splitting which calculate with Local Density Approximate （LDA） and General Gradient Approximate （GGA） are 2. 7824 eV and 2. 5617 eV, respectively. Thus the stable state of low-temperature form is low-spin state, which agrees with the experiment result.
参考文献
| [1] | P. Ravindran;H. Fjellvag;A. Kjekshus;P. Blaha;K. Schwarz;J. Luitz .Itinerant metamagnetism and possible spin transition in LaCoO_(3) by temperature/hole doping[J].Journal of Applied Physics,2002(1):291-303. |
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