Ab Initio Study of the Endohedral Fullerene PbH4@C-60

作者：Dwivedi Apoorva^*; Pandey Anoop Kumar

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2014, 22(7): 679-686.

DOI：10.1080/1536383X.2012.717560

• band gap
• Fullerenes
• Hartree Fock
• inclusion energy

The structure, electronic property and vibrational spectroscopy of the endohedral fullerene PbH4@C-60 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, C-60 and C-60-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 C-60 cage, and the C-60 cage may stabilize the PbH4 molecule. The formation of PbH4@C-60 from the free C-60 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@C-60 are also discussed.

• 出版日期2014-5-1