The interaction between C28 (Td) and X (X=H and F)

Hydrogen and fluorine addition reactions with C28(Td) have been investigated by the density function theory method at B3LYP/6-31G level. The interaction potential between C28(Td) and atom X (X=H and F) shows that there are three possible stable isomers of C28(Td)X (X=H and F) and the average binding energy calculations suggest that C28(Td)H4 is the most stable hydrogen adduct among C28(Td)Hn (n=1-28). Furthermore, by comparisons of the energy between C28(Td)H and C28(Cs)H we found that the former are more stable than the later, and the structural and energy analysis further indicate that C28(Cs)H is only with a small distortion of C28(Td)H symmetry. In addition, the transition states, as well as reaction pathways of X transfer reactions between different key points on C28(Td) representative patch are given to explore the possible reaction mechanism.