| Abstract
| - We report an energetic analysis of the principalintermediates of the pentagon road (PR) scheme forformationof C60-buckminsterfullerene. All calculations wereinitially performed using the tight-binding semiempiricalmethod. For selected cases, more rigorous 3-21G/HF and 3-21G/B3LYPcalculations were carried out. Thefirst part of this study includes an energetic comparison between the30-, 40-, and 50-atom PR intermediatesand a representative group of 30-, 40-, and 50-atom carbon clusters.While C30 PR is higher in energy thana large variety of graphene sheets and fullerenes, C40 PRand C50 PR are considerably lower in energythanmany other isomers; only fullerenes are more stable. Additionally,we examine a plausible mechanism bywhich C50 PR rearranges to form a C50 cage withD5h symmetry.Because of its large energy barrier, thisprocess is unlikely to affect the C60 growthmechanism.
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