| "Met-Cars"外接氢化合物Ti8C12H4和Ti8C12H8的Ab Initio研究 |
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| 引用本文： | 崔勐,封继康,王素凡,葛茂发,孙家锺."Met-Cars"外接氢化合物Ti8C12H4和Ti8C12H8的Ab Initio研究[J].高等学校化学学报,2000,21(6):908-911. |
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| 作者姓名： | 崔勐 封继康 王素凡 葛茂发 孙家锺 |
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| 作者单位： | 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 |
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| 基金项目： | 中国科学院资助项目，29573104;29890210， |
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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，Ｔｉ３Ｃ１２（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Ｔｉ８Ｃ１２Ｈ８（Ｔｄ）稳定性分析得出：Ｔｉ８Ｃ１２Ｈ４（Ｔｄ）构型最稳定，而Ｔｉ８Ｃ１２Ｈ８（Ｔｄ）和Ｔｉ
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| 关 键 词： | Ti8C12H8 T18C12H4 Met－Cars 几何构型 电子结构 |
Ab Initio Studies on the Hydride of "Met-Cars" Ti8C12H4 and Ti8C12H8 |
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| 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].Chemical Research In Chinese Universities,2000,21(6):908-911. |
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| Authors: | CUI Meng FENG Ji-Kang WANG Su-Fan GE Mao-Fa SUN Jia-Chung |
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| Abstract: | The geometrical structures of Ti 8C 12 with T d symmetry is optimized by quantum chemical ab intitio method. The result shows that the property of Ti 8C 12 in chemical reaction is reactive. The geometrical structures with T d symmetry of hydride of Ti 8C 12 is also explored by the same method, the stablity and reactivity of Ti 8C 12 H 4( T d ) and Ti 8C 12 H 8( T d ) is predicted. As a result, Ti 8C 12 H 4( T d ) is more stable than Ti 8C 12 ( T d ) and Ti 8C 12 H 8( T d ), moreover, Ti 8C 12 ( T d ) and Ti 8C 12 H 8( T d ) have similar stability. Thus, it can be indicated that Ti 8C 12 H 4( T d ) and Ti 8C 12 H 8( T d ) cluster can exist. WT5HZ] |
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| Keywords: | Ti 8C 12 H 4 Ti 8C 12 H 8 Geometry structure Electronic structure |
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