高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (6): 908.

• 论文 • 上一篇    下一篇

“Met-Cars”外接氢化合物Ti8C12H4和Ti8C12H8的Ab Initio研究

崔勐, 封继康, 王素凡, 葛茂发, 孙家锺   

  1. 理论化学国家重点实验室, 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1999-02-01 出版日期:2000-06-24 发布日期:2000-06-24
  • 通讯作者: 封继康(1939年出生),男,教授,博士生导师,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29573104;29890210)

Ab Initio Studies on the Hydride of “Met-Cars” Ti8C12H4 and Ti8C12H8

CUI Meng, FENG Ji-Kang, WANG Su-Fan, GE Mao-Fa, SUN Jia-Chung   

  1. State Key Laboratory of Computational Theoretical Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130023, China
  • Received:1999-02-01 Online:2000-06-24 Published:2000-06-24

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摘要： 用量子化学从头算方法,对Ti8C12(Td)进行了几何构型优化,结果表明,Ti8C12(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Ti8C12H4(Td)和Ti8C12H8(Td)几何构型的稳定性和化学反应活性.由Ti8C12(Td)和Ti8C12H4(Td)及Ti8C12H8(Td)稳定性分析得出:Ti8C12H4(Td)构型最稳定,而Ti8C12H8(Td)和Ti8C12(Td)的稳定性相近,说明Ti8C12(Td)的两种外接氢化物可以稳定存在.

关键词: Ti8C12H4, Ti8C12H8, 几何构型, 电子结构

Abstract: The geometrical structures of Ti8C12 with Td symmetry is optimized by quantum chemical ab intitio method. The result shows that the property of Ti8C12 in chemical reaction is reactive. The geometrical structures with Td symmetry of hydride of Ti8C12 is also explored by the same method, the stablity and reactivity of Ti8C12 H4(Td) and Ti8C12 H8(Td) is predicted. As a result, Ti8C12 H4(Td) is more stable than Ti8C12 (Td) and Ti8C12 H8(Td), moreover, Ti8C12 (Td) and Ti8C12 H8(Td) have similar stability. Thus, it can be indicated that Ti8C12 H4(Td) and Ti8C12 H8(Td) cluster can exist.

Key words: Ti8C12 H4, Ti8C12 H8, Geometry structure, Electronic structure

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