CnSi(n=28,29)各种可能结构的理论研究  

Theoretical Studies of Various Possible Structures of C_nSi(n=28,29)

作　　者：葛茂发[1] 封继康[1] 崔勐 王素凡 田维全 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《化学学报》1999年第7期645-652,共8页Acta Chimica Sinica

基　　金：国家自然科学基金(29573104;29890210)资助项目

摘　　要：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.The possible structures of CnSi ( n = 28, 29) are studied by using ab initio method. Our studies show that C29 Si has a closed-cage structure with the silicon atom incorporated into the carbon network, and the most stable structure of €3981 is related to the most stable structure of C30 fullerene. C29 Si has lower stability and higher chemical activity than the C30 fullerene . For C28 Si , there are two kinds of structures, namely, ( I ) exohedral and ( II ) hole-defect (the silicon atom is connected to four carbon atoms). Our calculated results show that, for C28Si, the exohedral complexes are more stable, i. e., complexes ( I ) are the main ingredient, and the most stable structure of C28Si is formed by the most stable C28 fullerene with an exohedral silicon atom. Our calculated results are in agreement with the experimental ones.

关 键 词：C28Si C29Si 结构 硅掺杂 碳笼 富勒烯 

分 类 号：O613.71[理学—无机化学] O613.72[理学—化学]