异质富勒烯C58P2的理论研究

用ＭＮＤＯ半径能方法研究了异质富勒烯Ｃ５８Ｐ２各异构体的结构和相对稳定性。结果表明，１，４－位取代的异构体最稳定，异构体的稳定性随杂原子同距离的增加而降低。Ｃ５５８Ｐ２分子和稳定性比全碳富勒烯Ｃ６０低，但仍具有相当的稳定性，是潜在的合成目标。杂原子磷的掺杂改善了富勒烯的氧化还原性能。考察了各异构体的整体硬度和绝对电负性，产根据绝对电负性的差异预测了富勒烯和异质富勒烯间形成聚合物时的电子转移。

Theoretical Studies of P-Doped Fullerenne C58P2

A systematic study on the molecular structures and relative stabilities of all the possible C 58 P 2 isomers has been performed by using the semiempirical MNDO method. The most stable isomer of C 58 P 2 was obtained, and the static properties such as the heats of formation, HOMO LUMO gap energies, heats of atomization, ionization potentials, affinity energies, absolute electronegativities and global hardness have been predicted theoretically. The calculation results show that the P doped fullerene C 58 P 2 has a considerable stability and is the potential synthesis target, though it is less stable than its carbon analogue. The isomer 7 corresponding to 1,4 substitution to the cyclohexatriene unit is the most stable isomer for C 58 P 2. The stabilities decrease with increasing the distance between the heteroatoms. The redox characteristics of C 60 can be enhanced by doping phosphorus atoms. Based on the absolute electronegativities, the electron transfer directions in dimmer formed by C 60 and its doped fullerenes are predicted.