富勒烯C72分子静电势以及Sc2@C72的理论研究

已制备出来的富勒烯都遵循分离五元环规则(IPR)。C72虽然满足五元环分离规则具有D6d对称结构,然而迄今为止还没有实现其宏观量的合成,人们称之为“遗失的碳笼”。但人们合成出了内掺金属M@C72(M=Ca,La等),证实了C72的存在[1-4]。最近用两步高性能液体色谱方法又成功地分离出La2

Theoretical studies on the molecular electrostatic potential of the fullerenes C72 and Sc2@C72

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.