Ab Initio Study of the Endohedral Fullerene PbH₄@C₆₀

Abstract

The structure, electronic property and vibrational spectroscopy of the endohedral fullerene PbH₄@C₆₀ have been systematically studied by the Hartree Fock theory using 6-31 G as the basis set. In the first step, geometrical optimization of the PbH₄, C₆₀ and C₆₀-PbH₄ have been carried out. In the next step, these optimized geometries are used to calculate the inclusion energy and HOMO-LUMO gap (band gap). It is found that the PbH₄ molecule is more compact when the PbH₄ is seated in the center of the C₆₀ cage, and the C₆₀ cage may stabilize the PbH₄ molecule. The formation of PbH₄@C₆₀ from the free C₆₀ and Td PbH₄ is endothermic with inclusion energy of 203.6616 kcal/mol. In addition, the IR active modes and harmonic vibrational frequencies of PbH₄@C₆₀ are also discussed.

Keywords:

• Fullerenes
• Hartree Fock
• band gap
• inclusion energy

Notes

Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/lfnn.