Theoretical study on the interaction of oxygen atom with C90 (D5h)

► 20 C90On are optimized at the B3LYP/6-31G∗ and B3LYP/6-31+G∗ levels. ► Adiabatic electron affinity and adiabatic ionization potential are calculated. ► With the increase of the number of oxygen atoms, the HOMO-LUMO gaps and AIPs of the fullerene oxides increase. ► The C90O45 molecule is potential candidate for experimental detection.