Theoretical study on the chemical reactions of Met-Cars

Acta Chimica Sinica ›› 1998, Vol. 56 ›› Issue (7): 631-635. Previous Articles Next Articles

Original Articles

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

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

Abstract

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

CLC Number:

O641

Cite this article

FENG JIKANG;GE MAOFA;TIAN WEIQUAN;LI ZHIRU;HUANG XURI. Theoretical study on the chemical reactions of Met-Cars[J]. Acta Chimica Sinica, 1998, 56(7): 631-635.

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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

Theoretical study on the chemical reactions of Met-Cars

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