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

作　　者：封继康[1] 葛茂发[1] 李志儒[1] 杨成[2] 孙家钟[2] 

机构地区：[1]吉林大学化学系 [2]吉林大学化学系理论化学研究所,长春130023

出　　处：《化学学报》1997年第9期880-883,共4页Acta Chimica Sinica

基　　金：国家自然科学基金;吉林大学理论化学计算国家重点实验室;吉林大学超分子结构及谱学开放实验室资助课题

摘　　要：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.

关 键 词：金属碳笼 生长机理 钛碳笼 从头算 Metcars 

分 类 号：O614.411[理学—无机化学] O613.71[理学—化学]