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Physical Review B
The geometrical and electronic properties of two dimers ͑one with C 2h symmetry͒ from the Stone-Wales rearrangement sequence of C 60 dimers ͓described by E. Osawa and K. Honda, Full Sci. Technol. 4, 939 ͑1996͔͒ are investigated by density functional and tight-binding calculations. The trimer and the infinite periodic polymer derived from the C 2h symmetry dimer are shown to continue a decreasing trend of the energy gap between the highest occupied ͑HOMO͒ and the lowest unoccupied ͑LUMO͒doi:10.1103/physrevb.72.155416 fatcat:7m6ix5t5mbcrfklxtkrgc2hzpu