“Met-Cars”外接氢化合物Ti_8C_(12)H_4和Ti_8C_(12)H_8的Ab Initio研究

Ab Initio Studies on the Hydride of “Met-Cars” Ti_8C_(12)H_4 and Ti_8C_(12)H_8

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 geometrical structures of Ti 8C 12 with T d symmetry is optimized by quantum chemical ab intitio method. The result shows that the property of Ti 8C 12 in chemical reaction is reactive. The geometrical structures with T d symmetry of hydride of Ti 8C 12 is also explored by the same method, the stablity and reactivity of Ti 8C 12 H 4( T d ) and Ti 8C 12 H 8( T d ) is predicted. As a result, Ti 8C 12 H 4( T d ) is more stable than Ti 8C 12 ( T d ) and Ti 8C 12 H 8( T d ), moreover, Ti 8C 12 ( T d ) and Ti 8C 12 H 8( T d ) have similar stability. Thus, it can be indicated that Ti 8C 12 H 4( T d ) and Ti 8C 12 H 8( T d ) cluster can exist. [WT5HZ]