The interaction between C70 (D5h) and X atom (XÂ =Â H, F)

This study investigates the interaction between C70 and X (X = H and F), and the potential energy surface of C70X radical. Our findings show that there are five distinct isomers of C70X 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 C70 representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C70X2 is discussed through the density functional theory.