摘要
用量子化学从头算方法研究了ＣｎＳｉ（ｎ＝４９，５０）的各种可能的构型．结果表明，Ｃ４９Ｓｉ为硅取代碳笼Ｃ５０中一个碳原子而形成的骨架硅杂碳笼，Ｃ４９Ｓｉ与Ｃ５０相比稳定性较低，化学活性较高．Ｃ５０Ｓｉ有两种类型结构：Ⅰ为外接型，Ⅱ为四连接型．计算结果表明，对Ｃ５０Ｓｉ，外接硅型化合物更稳定，即Ⅰ为主要成分．
The possible structures of C n Si( n =49, 50) are studied by using quantum chemistry ab initio method. Our studies show that C 49 Si has a closed cage structure with the silicon atom networked into the fullerene cage, and C 49 Si has a lower stability and higher chemical activity than the C 50 fullerene. There are two kinds of structures for C 50 Si, namely, Ⅰ exohedral and Ⅱ hole defect(the silicon atom connects to four carbon atoms). The calculated results show that, for C 50 Si, the exohedral complexes are more stable, i. e ., complexes Ⅰ are the main ingredient. The calculated results are in agreement with those of experimental observations.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第5期788-793,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
