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ENERGETICS AND ISOMERIZATION PATHWAYS OF A LOWER FULLERENE - THE STONE-WALES MAP FOR C-40
Published 1995“…Graph-theoretical and semi-empirical quantum-chemical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C40. 38 of the 40 distinct fullerene isomers of C40 are connected by Stone-Wales (pyracylene) transformations; the isomer of lowest total energy (as calculated by the QCFF/PI method) has the smallest number of fused pentagon pairs, and elimination of pentagon adjacencies by successive pyracylene rearrangements takes all other connected C40 fullerenes downhill to the optimal isomer.…”
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Tight-binding studies of carbon nanotubes
Published 2002“…No simple rule governing the stability of isolated pentagon caps is found, although the stability of (11,2) caps correlates well with the number of hexagons adjacent to just one pentagon. …”
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