Structural and electron properties of the highest epoxygenated fullerene C(60)O(30), 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 C(60)O(30). For comparison, other fullerene oxides C(60)O(29), C(60)O(3), C(60)O(2) and C(60)O were also studied. The highly symmetrical I(h) structure of the parent C(60) is reserved in C(60)O(30) and C(60)O(30) was calculated to be a nonpolar molecule. It was demonstrated that C(60)O(30) should be more stable than other C(60) oxides such as C(60)O(29), C(60)O(3), C(60)O(2) and C(60)O. Compared with C(60), it is less possible for C(60)O(30) to accept or donate electrons from the reduced EAs and enhanced IPs. The IR active modes and harmonic vibrational frequencies of C(60)O(30) were also discussed.