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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (7): 631-635. 上一篇    下一篇

研究论文

金属碳笼(Met-Cars)化学反应的理论研究 2: Ti8C12与H2O,C2H4生成Ti8C12(H2O)8和Ti8C12(C2H4)4反应的ab initio研究

封继康;葛茂发;田维全;李志儒;黄旭日   

  1. 吉林大学理论化学计算国家重点实验室
  • 发布日期:1998-07-15

Theoretical study on the chemical reactions of Met-Cars

FENG JIKANG;GE MAOFA;TIAN WEIQUAN;LI ZHIRU;HUANG XURI   

  • Published:1998-07-15

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用量子化学从头计算方法, 研究了Ti8C12分别与H2O, C2H4作用形成Ti8C12(H2O)8, Ti8C12(C2H4)4的反应。计算结果表明, 在Ti8C12(H2O)8中, 电子由H2O向Ti8C12转移, 在Ti8C12(C2H4)4中, 电子由Ti8C12向C2H4转移。从Ti8C12生成Ti8C12(H2O)8能量降低, 稳定性增加, 生成Ti8C12(C2H4)4能量升高, 稳定性减小。

关键词: 水, 乙烯, 从头计算法, 笼状结构, 碳化钛, 金属碳笼

The reactions of Ti8C12 with to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using quantum chemical ab initio method. Our calculation results suggest that in Ti8C12(H2O)8, electron transfers from H2O to Ti8C12, while in Ti8C12(C2H4), from Ti8C12 to C2H4. It was found that the energy decreased and stability increased in the formation of Ti8C12(H2O)8 from Ti8C12, while the energy increased and stability decreased in that of Ti8C12(C2H4)4 from Ti8C12.

Key words: WATER, ETHYLENE, AB INITIO CALCULATION, CAGE STRUCTURE, TITANIUM CARBIDE

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