This study investigates the interaction between C 70 and X (X=H and F), and the potential energy surface of C 70 X radical. Our findings show that there are five distinct isomers of C 70 X on the surface. The calculations on the structures and energies are further discussed thermodynamically using the density function theory method at the B3LYP/6-31G (d) level. In addition, the transition states, as well as reaction pathways of X (X=H and F) transferring between different key points on C 70 representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C 70 X 2 is discussed through the density functional theory.