富勒烯C72分子静电势以及Sc2@C72的理论研究  

Theoretical studies on the molecular electrostatic potential of the fullerenes C_(72) and Sc_2@C_(72)

作　　者：孙晓萍[1] 王东来[1] 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]东北大学材料与冶金学院,辽宁沈阳110004

出　　处：《化学研究与应用》2008年第11期1472-1475,共4页Chemical Research and Application

基　　金：辽宁省教育厅高等学校科学研究资助项目(20060002)

摘　　要：Density functional theory(DFT) calculations on three fullerene isomers of C72 were carried out at the B3LYP/6-31G* level.The optimized configurations and the electrostatic potential distributions have been obtained.The calculated results show that the C72(D6d) which satisfies the isolated-pentagon rule is the most stable structure among the three isomers of C72,while the potential minimum Vmin(r) inside the sphere of C72(#10611) is the biggest one among the three isomers of C72 considered.So C72(#10611) is easier to accept electrons from the scandium atoms than the other two isomers.Upon endohedral doping by Sc2,the(#10611) isomer is more highly stabilized thermodynamically and kinetically.Density functional theory （DFr） calculations on three fullerene isomers of C72 were carried out at the B3LYP/6-31G＊ level. The optimized configurations and the electrostatic potential distributions have been obtained. The calculated results show that the C72 （ D6d ） which satisfies the isolated-pentagon rule is the most stable structure among the three isomers of C72, while the potential minimum V,,i, （r） inside the sphere of C72 （#10611） is the biggest one among the three isomers of C72 considered. So C72 （#10611 ） is easier to accept electrons from the scandium atoms than the other two isomers. Upon endohedral doping by SO2, the （#10611 ）isomer is more highly stabilized thermodynamically and kinetically.

关 键 词：密度泛函理论 C72 Sc2@C72 静电势 

分 类 号：O641.121[理学—物理化学]