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.