Potential energy of H2 inside the C116 fullerene dimerization: An atomic analysis

• The C116 dimer is found to be a good candidate for hydrogen storage.
• There are three stable isomers for C116 dimer.
• The isomer II is the most stable isomer with band gap of 0.86 eV.
• The energy barrier between the three isomers is ∼20 eV.
• The 13C NMR can distinguish between the C58 cage and the three isomers.

DFT method has proved useful for its ability to provide an atomic analysis of the dimerization of fullerene molecules. Such atomic analysis may provide information that is not available by experimental methods. Here, the structures of possible three isomers of C116 fullerene dimerization obtained from two C58 fullerene cages have been optimized using DFT method at the B3LYP/6-31G(d,p) level of theory. The orientation of C58 fullerene and bond reorganization during the dimerization process have been studied. The transition structures and energy barriers between the three isomers are obtained. The potential energies of the H2 molecule motion along and perpendicular to the axial dimer with possible rotational angles are calculated. Also, the 13C NMR chemical shifts and electron density distribution have been applied to distinguish between the C58 fullerene cages and the three isomers of C116 fullerene dimerization. Our results show that the C116 fullerene dimerization could be considered to be good candidate for hydrogen storage.

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