Abstract: Asystematic study on the molecular structures and relative stabilities of all the possible C₅₈P₂isomers has been performed by using the semiempirical MNDOmethod. The most stable isomer of C₅₈P₂was 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 C₅₈P₂has 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 C₅₈P₂The stabilities decrease with increasing the distance between the heteroatoms. The redox characteristics of C₆₀can be enhanced by doping phosphorus atoms. Based on the absolute electronegativities, the electron transfer directions in dimmer formed by C₆₀and its doped fullerenes are predicted.

Key words: C₅₈P₂, MNDO, Ab initio