The interaction between D3h–C74 and fluorine

This study investigates the interaction between C74 (D3h) and fluorine, and the potential energy surface of C74F radical. Our findings show that there are nine distinct isomers of C74F on the surface. The calculations on the structures and energies are further discussed thermodynamically using the density function theory method at the B3LYP/3-21G (d) level. In addition, the transition states, as well as reaction pathways of F transferring between different key points on C74 representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C74F2 is discussed through the density functional-theory.