在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C70、它的阴离子及内掺Sc3N富勒烯Se3N@C70两种同分异构体的几何结构和电子结构进行了研究.计算结果表明,在C70的两种异构体中,满足五元环分离规则(IPR)的C70(D驰)稳定,C70q-(#7854)(q=4,6)比C70q-(D5h)稳定;在Sc3N@C70两种异构体中有三对两两相邻五元环的Sc3N@C70(#7854)稳定,C70(#7854)易于形成富勒烯金属包合物.
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