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

Abstract

Abstract: The geometrical structures of Ti₈C₁₂ with T_d 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 T_d symmetry of hydride of Ti₈C₁₂ is also explored by the same method, the stablity and reactivity of Ti₈C₁₂ H₄(T_d) and Ti₈C₁₂ H₈(T_d) is predicted. As a result, Ti₈C₁₂ H₄(T_d) is more stable than Ti₈C₁₂ (T_d) and Ti₈C₁₂ H₈(T_d), moreover, Ti₈C₁₂ (T_d) and Ti₈C₁₂ H₈(T_d) have similar stability. Thus, it can be indicated that Ti₈C₁₂ H₄(T_d) and Ti₈C₁₂ H₈(T_d) cluster can exist.

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

CLC Number:

O641.12

TrendMD:

CUI Meng, FENG Ji-Kang, WANG Su-Fan, GE Mao-Fa, SUN Jia-Chung . Ab Initio Studies on the Hydride of “Met-Cars” Ti₈C₁₂H₄ and Ti₈C₁₂H₈[J]. Chem. J. Chinese Universities, 2000, 21(6): 908.

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

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