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本文对自旋转换配合物[Fe(C4H4N2){Pt(CN4)}]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.
In this paper, a theoretical study of the crystal structure of the spin-converted complex [Fe (C4H4N2) {Pt (CN4)}] has been carried out. The analysis shows that the structure given by XRD is only an idealized structure and is not suitable for theoretical calculations. The symmetry of the space group P4 / m of the ideal structure of XRD is lower than that of the ideal structure of XRD given by the first principle calculation. The system actually belongs to the monoclinic system rather than the space group The structure of the tetragonal system is given.According to the comparison of the experimental data especially the analysis of the low temperature phase, it is found that the theoretical constants and bond lengths of the complex are in good agreement with the experimental data. The energy split of the low-temperature phase calculated by the generalized gradient approximation is 2.7824eV and 2.5617eV, respectively. Therefore, the low-spin state is the steady state of the low-temperature phase, which is in good agreement with the experimental conclusion.