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Fig. 1

image

Calculated dissociation energies and molecular bending barriers of tetracene (C18 H12), pentacene (C22H14), hexacene (C26H16), and heptacene (C30H18). The dissociation energy for removing a terminal side hydrogen atom from these molecules is about 4.8 eV. The molecular bending barrier decreases from ~6.7 to ~4.2 eV as the length of the molecule increases. Following the transition states (shown in red), closed hollow carbon structures can be formed. The blue circles highlight the region where the reactions take place.

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