Structural and electron properties of the highest epoxygenated fullerene C60O30, a DFT study

Ab initio Hartree–Fock (HF) and density functional theory (DFT) calculations were carried out to determine the structural and electronic properties of the highest epoxygenated fullerenes C60O30. For comparison, other fullerene oxides C60O29, C60O3, C60O2 and C60O were also studied. The highly symmetrical Ih structure of the parent C60 is reserved in C60O30 and C60O30 was calculated to be a nonpolar molecule. It was demonstrated that C60O30 should be more stable than other C60 oxides such as C60O29, C60O3, C60O2 and C60O. Compared with C60, it is less possible for C60O30 to accept or donate electrons from the reduced EAs and enhanced IPs. The IR active modes and harmonic vibrational frequencies of C60O30 were also discussed.