A computational study of the endohedral fullerene GeH4@C60

The structures, stabilities, and electronic properties of the endohedral fullerene GeH₄@C₆₀ have been systematically studied by using the hybrid DFT-B3PW91 functional in conjunction with 6-31G(d) basis sets. Our calculated results show that the GeH₄ molecule is more compact in the center of the C₆₀ cage and exists in molecular form inside the fullerene. The Zero-Point and BSSE corrected binding energy of GeH₄@C₆₀ is −1.77 eV. The calculated HOMO–LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) are similar to that of C₆₀ cage. It is indicated that GeH₄@C₆₀ also seems to be very stable species. Natural population analysis on the GeH₄@C₆₀ reveals that the central GeH₄ only gain −0.06 charges from the C₆₀ cage. Additionally, the vibrational frequencies and active infrared intensities of GeH₄@C₆₀ are also discussed.