The interaction between oxygen atom and C36 (D6h)

The interaction between oxygen atom and C36 (D6h) has been investigated by the density function theory method at B3LYP/6-31G level. The calculated potential energy surface of C36O shows that there are eight possible stable isomers, of which the structures and energies are further discussed thermodynamically and kinetically. In addition, the transition states, as well as reaction pathways of oxygen transfer between different key points on C36 (D6h) representative patch are given to explore possible reaction mechanism.