C_(80)-C_(90)富勒烯结构与稳定性的理论研究  

Theoretical studies on the structures and stability of C_(80)-C_(90) fullerenes

作　　者：许磊 蔡文生[1,2] 邵学广[2] 

机构地区：[1]中国科学与技术大学化学系,安徽合肥230026 [2]南开大学化学系

出　　处：《计算机与应用化学》2007年第1期103-106,共4页Computers and Applied Chemistry

基　　金：国家自然基金资助项目(20573102)

摘　　要：本文结合分子力学、半经验PM3和密度泛函(DFT)B3LYP方法对C80-C90的非分离五元环异构体和所有分离五元环异构体进行了理论研究。计算得到的B3LYP／6-31G的最低能量结构与文献报道一致。而且,对于C80-C90,并不存在一个特别稳定的非分离五元环异构体,分离五元环规则仍适用于富勒烯C80-C90。All the isomers of fullerenes C80-C90 were generated and minimized using the second-generation reactive empirical bond order （REBO） potential to select 1000 low-energy candidate isomers. Then, these selected candidates were optimized with the semi-empiri- cal PM3 method to find the top 20 low-energy non-IPR （ isolated pentagon rule） isomers. Furthermore, these low-energy non-IPR isomers and all the IPR isomers of C80-C90 were optimized by density functional theory （DFT） method B3LYP with basis set 3-21G, and calculated energy at the B3LYP/6-31G ＊ level. It was found that the calculated lowest energy isomers of C80-C90 are in good agreement with the published results, and the IPR isomers are more stable than the non-IPR ones with large relative energies, which means that the IPR is still satisfied for C80-C90.

关 键 词：富勒烯稳定性 分离五元环规则 非分离五元环异构体 B3LYP 

分 类 号：O641.12[理学—物理化学]