Ti_nC_(2n)(n=1～6)分子簇的量子化学从头算研究

Theoretical Studies on the Ti_nC_(2n)(n = 1～6) Molecular Clusters

用量子化学从头计算方法研究了Ti_nC_(2n)(n=1～6)分子簇的几何构型和电子结构.这些Ti_nC(2n)分子簇以TiC_2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.

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.