1998•Acta Chimica SinicaRequires access

Theoretical Study on the Chemical Reactions of Met-Cars II. Ab Initio Studies of the Reactions of Ti_8C_(12) with H_2O,C_2H_4 to Form Ti_8C_(12)(H_2O)_8 and Ti_8C_(12)(C_2H_4)_4

Ji Feng

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 Ti9C12, while the energy increased and stability decreased in that of Ti8C12(C2H4)4 from Ti8C12.

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Key concepts: Chemistry, Quantum chemical, Ab initio, Computational chemistry, Chemical stability, Ab initio quantum chemistry methods, Physical chemistry, Crystallography