【摘要】 密度泛函理论在B3LYP/6-31G*水平下,对C100六种异构体构型进行优化和分子静电势计算。结果表明,449∶D2结构最稳定,且球内有较大的静电势,比C100其余五个异构体更容易从金属原子中接收电子;449∶D2分子球内静电势有两个电势的极小值点,449∶D2易于形成Dy2@C100。更多还原

【Abstract】 Density Functional Theory(DFT) calculations on six fullerene isomers of C100 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 449∶D2 isomer is the most stable structure among the six isomers of C100,and the electrostatic potential Vin(r) inside the sphere of C100(449∶D2) is the biggest one among the six isomers of C100 considered.So C100(449∶D2) is easier to accept electrons from the metal atoms than the other five isomers.On the other hand,the MEP maps inside the sphere of C100(449∶D2) have two minima.The 449∶D2 isomer is quite favorable for the formation of Dy2@C100.更多还原