This study investigates the interaction between C 74 (D 3h ) and fluorine, and the potential energy surface of C 74 F radical. Our findings show that there are nine distinct isomers of C 74 F 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 C 74 representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C 74 F 2 is discussed through the density functional-theory.