Abstract
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 C-116 fullerene dimerization obtained from two C-58 fullerene cages have been optimized using DFT method at the B3LYP/6-31G(d,p) level of theory. The orientation of C-58 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 H-2 molecule motion along and perpendicular to the axial dimer with possible rotational angles are calculated. Also, the C-13 NMR chemical shifts and electron density distribution have been applied to distinguish between the C-58 fullerene cages and the three isomers of C-116 fullerene dimerization. Our results show that the C-116 fullerene dimerization could be considered to be good candidate for hydrogen storage. (C) 2016 Elsevier B.V. All rights reserved.