The structure, electronic property and infrared spectroscopy of the endohedral fullerene SnH4@C60

The structure, electronic property and infrared spectroscopy of the endohedral fullerene SnH4@C60 have been systematically studied by using the hybrid density functional B3PW91 theory. It is found that the SnH4 molecule is more compact when the Td SnH4 is seated in the center of the C60 cage, and the C60 cage may stabilize the high Td SnH4 molecule. The formation of SnH4@C60 from the free C60 and Td SnH4 is endothermic with inclusion energy of 108.58 kcal/mol. The calculated HOMO-LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) indicate that SnH4@C60 seems to be the kinetic stable species. Natural population analysis on the SnH4@C60 reveals that the central SnH4 only gain −0.09 charges from the C60 cage. In addition, the IR active modes and harmonic vibrational frequencies of SnH4@C60 are also discussed.