【Abstract】 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.更多还原