The geometric structures of molybdenum sulfideslabs,Mo7Sn-24(n=0,1,2,3,4,6) and Mo7S24H12 were optimized by using ab initio method at HF/MINI/ECP and UHF/MINI/ECP level of theory.The optimized geometry parameters of Mo7S24 were in agreement with the experimental values found in literature.For the unique atoms in these structures,the bonding features were found to be different for the same type of atoms with different coordination positions in a structure.The charging or hydrogenation of the Mo7S24 structure caused significant change in these features and their total energy.%应用从头计算分子轨道方法,在HF/MINI/ECP和UHF/MINI/ECP水平上对Mo7Sn-24(n=0、1、2、3、4、6)六个硫化钼微晶体和加氢产物Mo7S24H12的几何构型进行了优化,通过对带电体系的能量分析选出三种有代表性的微晶:、Mo7S2-24和Mo7S24,优化后的Mo7S24结构参数与实验值符合较好.在所研究的硫化钼微晶体中存在着三种不等价硫原子和两种不等价钼原子,计算结果表明,同种不等价原子的成键特征有明显差异,当体系带电及加氢时键级及总能量有较大的变化,但形成键的杂化轨道类型却变化很小.
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