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Seven different regioisomers of C 60 trimers with intact cages have been calculated at the empirical tight-binding total energy calculation method. We analyze the atomic structure and energetics of seven different trimers except the sterically demanding cis-1. The trimers are formed by the linkage through a [2+2] cycloaddition. The energies of the trans-3, trans-1, trans-2, trans-4, cis-3...
We have studied fragmentation of fullerenes using tight-binding molecular dynamics approach. The C 60 and C 70 molecules form floppy phase with fluctuations ± 0.4 at 3000 K but do not disintegrate. We observe that a window is opened at high temperature when a bond between pentagon and hexagon is broken, forming 9 membered rings, which may play an important role for the...
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