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化学学报
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化学学报 ›› 1997, Vol. 55 ›› Issue (9): 880-883. 上一篇    下一篇

研究论文

TinC2n(n=1-6)分子簇的量子化学从头算研究

封继康;葛茂发;杨成;李志儒;孙家钟   

  1. 吉林大学化学系;吉林大学理论化学研究所
  • 发布日期:1997-09-15

Theoretical studies on the TinC2n(n=1-6) molecular clusters

FENG JIKANG;GE MAOFA;YANG CHENG;LI ZHIRU;SUN JIAZHONG   

  • Published:1997-09-15

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用量子化学从头计算方法研究了TinC2n(n=1-6)分子簇的几何构型和电子结构。这些TinC2n分子簇以TiC2为结构单元, 通过C-C或Ti-C键进一步连接而逐渐长大。研究结果可以较好地解释实验现象, 并说明Metcars的形成机理。

关键词: 电子结构, 从头计算法, 几何异构, 碳化钛, 分子簇

The geometric configuations and electronic structures of the TinC2n(n=1-6) clusters were studied by using quantum chemical ab initio method. Our studies showed that these TinC2n clusters grew gradually through the subunits TiC2 bounding to each other by C-C or Ti-C bond. This result could explain the experimental fact and the formation mechanism of the Metcars.

Key words: ELECTRONIC STRUCTURE, AB INITIO CALCULATION, GEOMETRICAL ISOMERISM, TITANIUM CARBIDE, MOLECULAR CLUSTER

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