C114: Two intact C60 cages share the same hexagon

The structures of four possible C114 isomers with two intact C60 cages sharing the same hexagon have been optimized by using the PM3 method and the DFT method at the B3LYP/6-31G* level of theory. Symmetries of the isomers 1, 2 are D3d and the isomers 3, 4 are D3h point group, respectively. Vibrational frequencies of the four isomers are computed by using the PM3 method. According to the results of our work, isomers 1, 3 are more stable and isomers 2, 4 less stable than C60 only from the thermodynamic point of view, and the isomer 1 is the most stable among the four isomers. Thus, the C114 with two intact C60 cages sharing the same hexagon could be existed as the isomer 1 and the isomer 1 could be observed experimentally as a stable molecule.