Abstract
The structure, electronic property and infrared spectroscopy of the endohedral fullerene SnH 4@C 60 have been systematically studied by using the hybrid density functional B3PW91 theory. It is found that the SnH 4 molecule is more compact when the T d SnH 4 is seated in the center of the C 60 cage, and the C 60 cage may stabilize the high T d SnH 4 molecule. The formation of SnH 4@C 60 from the free C 60 and T d SnH 4 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 SnH 4@C 60 seems to be the kinetic stable species. Natural population analysis on the SnH 4@C 60 reveals that the central SnH 4 only gain −0.09 charges from the C 60 cage. In addition, the IR active modes and harmonic vibrational frequencies of SnH 4@C 60 are also discussed.
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