Fullerene Surface Complexes C <sub> 60 </ Sub> F <sub> 24 </ Sub> Structure And Electronic Properties

C₆₀ is one kind of fullerene with high conjugated cage-types structure. Its covalence between two hexagons has high reactivity, which behaves as addition reaction of double bond. Fluorine addition to C₆₀ via many coordinate positions leads us to obtain the fluorofullerene C₆₀F₂₄.Geometric and electronic properties of C₆₀F₂₄ with four types of symmetries (T_h, D_2h, D₂ and D_3d) have been investigated using the density functional theory (DFT) at BLYP/dnp level. All isomers were found to have cage-type structure, and the C atoms, bonded with F atoms, protrude slightly. The isomer based on 'S' and 'T' addition patterns is more stable. The interaction between 24 fluorine atoms and the C₆₀ core is very strong, and the conjugated carbon π-system is destroyed, thus C₆₀F₂₄ and C₆₀ demonstrate great different electronic structures. The negative charges on F atoms, which mainly come from C atoms of C-F groups, respect the symmetries. Relatively, F atoms in higher symmetries will gain more charges.