DFT study on structural, electronic, and vibrational properties of the highest oxygenated fullerene C24O12

Density functional theory (DFT) calculations have been carried out to investigate structural, electronic and vibrational properties of various highest oxygenated fullerenes C24O12 derived from C24(D6) at B3LYP/6-31G(d) level. The C24O12 isomer in which all 12 oxygen atoms added to the longest carbon–carbon bonds and built pure ether structures with bridging carbon–carbon bonds broken is the most stable one from a thermodynamic point of view. The LUMO–HOMO energy gaps of various C24O12 isomers have exhibited obvious differences (ranging from 6.54 to 2.10 eV) and all of them are bigger than that of the fullerene C24 (1.82 eV). The most stable isomer with the lowest energy has the smallest LUMO–HOMO energy gap. Meanwhile, the vertical ionization potential and vertical electron affinity of various isomers have been computed. The present study will encourage further theoretical and experimental analysis of this system in future.