A computational study of the endohedral fullerene GeH4@C60

The structures, stabilities, and electronic properties of the endohedral fullerene GeH4@C-60 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 C-60 cage and exists in molecular form inside the fullerene. The Zero-Point and BSSE corrected binding energy of GeH4@C-60 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 C-60 cage. It is indicated that GeH4@C-60 also seems to be very stable species. Natural population analysis on the GeH4@C-60 reveals that the central GeH4 only gain -0.06 charges from the C-60 cage. Additionally, the vibrational frequencies and active infrared intensities of GeH4@C-60 are also discussed.