用量子化学从头算方法 ,对 Ti8C1 2 ( Td)进行了几何构型优化 ,结果表明 ,Ti8C1 2 ( Td)的化学动力学性质不稳定 ,化学性质活泼 .在此基础上进行了其外接氢化物的性质研究 ,从理论上预测了 Ti8C1 2 H4( Td)和Ti8C1 2 H8( Td)几何构型的稳定性和化学反应活性 .由 Ti8C1 2 ( Td)和 Ti8C1 2 H4( Td)及 Ti8C1 2 H8( Td)稳定性分析得出 :Ti8C1 2 H4( Td)构型最稳定 ,而 Ti8C1 2 H8( Td)和 Ti8C1 2 ( Td)的稳定性相近 ,说明 Ti8C1 2 ( Td)的两种外接氢化物可以稳定存在 . The geometries of Ti8C1 2 (Td) were optimized by ab initio method. The results show that the chemical kinetics of Ti8C1 2 (Td) is unstable and the chemical activity is very active. Based on this, the external hydride , The stability and chemical reactivity of Ti8C1 2 H4 (Td) and Ti8C1 2 H8 (Td) geometries have been predicted theoretically.The results show that Ti8C1 2 (Td) and Ti8C1 2 H4 (Td) and Ti8C1 2 H8 (Td) shows that the structure of Ti8C1 2 H4 (Td) is the most stable, while the stability of Ti8C1 2 H8 (Td) and Ti8C1 2 (Td) is similar, indicating that the two external hydrides of Ti8C1 2 Can be stable.