M@C28(M=Ti,Zr,Hf)内裹配合物的电子结构及其稳定性

用B3-LYP赝势模型的密度泛函理论，对M@C₂₈(M=Ti,Zr,Hf)内裹配合物电子结构进行从头计算研究.计算包括确定稳定的几何结构参量的分子几何结构进行优化和自然键轨道分析.结果发现Ti与C₂₈基团的相互作用明显不同于Zr(Hf)与C₂₈的相互作用，表现在原子的电子组态、成键特征和电子态分布等诸多方面.另外，结合能估算表明，这三种内裹配合物均能稳定存在，但Zr@C₂₈和Hf@C₂₈比Ti@C

THE ELECTRONIC STRUCTURE AND STABILITY OF M@C28 (M=Ti,Zr,Hf) ENDOHEDRAL COMPLEXES

We have studied the electronic structure of M@C₂₈(M=Ti,Zr,Hf) endohedral complexes with ab initio method in B3-LYP effective core potential model and density functional theory.The computations were carried out for the geometry optimizations,which determined the structure constants of atoms in ground states,and the analysis of natural bond orbital.The interaction of Ti atom and C₂₈ cluster was very different from that of Zr (or Hf) atom and C₂₈ cluster. It occurred on the atomic configuration,the bonding character and the distribution of electronic states etc.According to the estimation of binding energy,three complexes could exist stably,and Zr@C₂₈ and Hf@C₂₈ were more stable than Ti@C₂₈.The results have been analyzed and discussed,also compared with those in the literatare.