The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H20@C80F60

This paper uses the density functional theory under generalised gradient approximation to analyse the stability, frontier orbitals, bond character, and static linear polarizability of H20@C80F60, which has not been isolated, as well as those of the synthesised H20@C80F60. The H20@C80F60 should be considerably stable by analysing its energy and aromaticity. The inside H and outside x will play different role in the chemical reaction involving H20@C80F60 (X= H and F). The covalence of C--H bond is in the order that the inside C--H bond of H20@C80F60> the inside C--H bond of H20@C80F60> the outside C--H bond of H20@C80F60, whereas the C--F bond of H20@C80F60 have both the covalent and ionic characters. The static linear polarizabilities of C80 and H20@C80X60 (X= H and F) are all isotropic.