富勒烯C70吸附氧原子的密度泛函理论研究

摘要

The absorption behavior of oxygen atoms on the C70 fullerene has been investigated by means of the B3LYP hybrid density functional method using 6-31℃ basis set. The geometrical structures, electronic properties, thermal stabilities as well as ionization potential and electron affinity of the systems considered are studied. The results show that the e.e-C70O isomer with annulene-like structure is the most stable one among the eight different isomers of C70O considered. The C70O35 structure has larger HOMO-LUMO gap,higher ionization potential,and lower electron affinity than e.e-C70O,implying that this molecule possesses high chemical stability.%在密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C70吸附氧原子进行了理论研究.讨论了其几何结构、电子属性、反应能、电离势和电子亲和势.计算结果表明:一个氧原子吸附在C70赤道带上形成具有开环轮烯结构的e,e-C70O是最稳定的.与基态的C70O相比,C70O35具有较大的HOMO-LUMO能隙,较高的电离势和较低的电子亲和势,因此C70O35是稳定的分子.