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利用量子化学从头计算方法研究了C_nSi(n=28,29)各种可能的结构,研究结果表明:C_(29)Si为硅取代碳笼(Fullerenes)中一个碳原子而形成的骨架硅杂碳笼(Fullerenes),而且C_(29)Si最稳定结构是通过硅取代碳笼(C_(30))最稳定结构中一个碳原子而得到.C_(29)Si比C_(30)有较低的稳定性和较高的化学活性.C_(28)Si有两种类型结构:(Ⅰ)外接,(Ⅱ)缺位(hole-defect)型,即硅四连接型.计算结果表明,对C_(28)Si,外接硅型化合物更稳定,即(Ⅰ)为主要成分.而且C_(28)Si最稳定结构是由C_(28)最稳定结构外接硅而形成.计算结果与实验观测一致.
Various possible structures of C_nSi (n = 28,29) have been studied by ab initio quantum chemistry calculations. The results show that C 29 Si is a silicon-substituted silicon carbon formed by the substitution of one carbon in Fullerenes The most stable structure of C_ (29) Si was obtained by replacing one carbon atom in the most stable structure of C_ (30) with silicon.C_ (29) Si has a lower C_ (28) Si has two types of structure: (Ⅰ) external connection, (Ⅱ) hole-defect type, namely Si four junction type.The calculation results show that C_ (28) 28) Si, the external silicon compound is more stable, that is, (Ⅰ) is the main component, and the most stable structure of C_ (28) Si is formed by the outermost silicon of C_ (28)