中文摘要：

在研究闭式多面体（HAlNH）12簇合物几何构型及稳定性的基础上,用DFT的B3LYP方法在6-31G（d）的水平上,对其内含式复合物X@（HAlNH）12（X=Be,Mg,Ca,Zn,Al^＋,Ga^＋）进行了构型优化和能量计算,并讨论了稳定结构的几何构型、自然键轨道（NBO）、振动频率、能量参数及NMR数据与结构的关系.用Gaussian03的QST3方法确定了客体X通过笼面6-元环的迁移过渡态（TS）结构,并用IRC方法对所得TS结构进行了验证.最后得到内含式复合物X@（HAlNH）12结构在热力学和动力学上的稳定性信息,其中复合物Ga^＋@（HAlNH）12的结构相对最稳定.

英文摘要：

Based on our previous research work of closo-hedral cluster （HAINH）12, the geometries, natural bond orbital, vibrational frequency, energetic parameters, magnetic shielding constants, and nucleus independent chemical shifts of stable endohedral X@（HAlNH）12 complexes （X=Be, Mg, Ca, Zn, Al^＋, Ga^＋） were studied at the B3LYP/6-31G（d） level of density functional theory. The transition states （TS） of guest X shifting from the cage center toward a face of sixmembered ring were investigated by the QST3 method of Gaussian 03 package and demonstrated with intrinsic reaction coordinate （IRC）. It was found that the X @（HAlNH）12 complexes （X=Be, Mg, Zn, Al^＋ Ga^＋） were kinetically stable structures, and the complex Ga^＋@ （HAlNH）12 was energetically favorable than the other complexes in thermodynamics.