The Theoretical Study On The Interaction Between C₂₈, C₄₀ Fullerene With Td Point Group And X(X=H, F, Cl) Atom

The study of exohedral fullerenes has played an important role in science. At all time bigger fullerenes were studied extensively. But recently smaller exohedral fullerenes have been the subject of extensive experimental and theoretical study. The interactions between C₂₈-Td cage and X(X=H, F, Cl), C₄₀-Td cage and X(X=H, F) atom have been studied at B3LYP/6-31G level of theory in this dissertation. At the same time the stability of C₂₈-Td and C₂₈-Cs, C₂₈(Td)H and C₂₈(Cs)H have been discussed.(1) The interaction between X(X=H, F and Cl) and the C₂₈-Td cage by means of the potential energy surface (PES) has been studied. The positions of stationary points and saddle points were shown in PES. The PES shows that the interaction between C₂₈(Td) and X atom. At the same time the stability of C₂₈(Td)X isomers and the transformation between the isomers of C₂₈(Td)X have been studied. Furthermore the average binding energy calculations suggest that C₂₈(Td)H₄ is the most stable hydrogen adduct among C₂₈(Td)H_n(n=1-28).(2) The stability of C₂₈(Td) and C₂₈(Cs) has been discussed by the total energy and energy gaps between HOMO and LUMO of them. 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.(3) The interaction between X(X=H, F) atom and the C₄₀-Td cage by means of the potential energy surface (PES) has been studied. The positions of stationary points and saddle points were shown in PES. At the same time the stability of C4o(Td)X has been studied by average bonding energy. We reported the detailed mechanism of the rearrangement between three isomers of C₄₀(Td)X.