富勒烯C70及Sc3N@C70的密度泛函理论研究  

Density Function Studies on Fullerenes C_(70) and Sc_3N@C_(70)

作　　者：孙晓萍[1] 王东来[1,2] 沈洪涛[2] 翟玉春[2] 

机构地区：[1]鞍山师范学院化学系,辽宁鞍山114007 [2]东北大学材料冶金学院,辽宁沈阳110004

出　　处：《中国稀土学报》2008年第6期784-787,共4页Journal of the Chinese Society of Rare Earths

基　　金：辽宁省教育厅高等学校科学研究资助项目(20060002)

摘　　要：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Sc3N@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(D5h)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。The B3LYP density functional theory using 6-31G s basis set was employed to study the equilibrium geometric and electronic structures of two kinds of C70, their anions and Sc3N @ C70. The calculation resuits indicated that the C70 （D5h） which satisfied the isolated-pentagon rules, was more stable than C70（ # 7854）, while C70q- （#7854） （q = 4,6） was more stable than the corresponding C70q- （D5h）. Upon endohedral doping by Se3N, the C2v isomer was highly stabilized thermodynamically and kinetieally. The C2v cage structure predicted for Se3N @ C70 agreed with experimental data,

关 键 词：密度泛函理论 C70 Sc3N@C70 电子结构 稀土 

分 类 号：O641[理学—物理化学]