Energetics of Large Fullerenes: Balls, Tubes, and Capsules

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Science  26 Jun 1992:
Vol. 256, Issue 5065, pp. 1792-1795
DOI: 10.1126/science.256.5065.1792


First-principles calculations were performed to compare the energies of 29 different fullerene structures, with mass number from 60 to 240, and of eight nonhelical graphite tubes of different radii. A quantity called the planarity, which indicates the completeness of the π-bonding, is the single most important parameter determining the energetics of these structures. Empirical equations were constructed for the energies of nonhelical tubes and for those fullerene structures that may be described as balls or capsules. For a given mass number, bail-shaped fullerenes are energetically favored over capsular (tube-like) fullerenes.