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Science 26 June 1992:
Vol. 256. no. 5065, pp. 1792 - 1795
DOI: 10.1126/science.256.5065.1792
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Articles

Energetics of Large Fullerenes: Balls, Tubes, and Capsules

Gary B. Adams 1, Otto F. Sankey 1, John B. Page 1, Michael O'Keeffe 2, and David A. Drabold 3

1 Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287
2 Department of Chemistry, Arizona State University, Tempe, AZ 85287
3 Department of Materials Science and Engineering, University of Illinois, Urbana, IL 61801

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 pgr-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.

Submitted on March 11, 1992
Accepted on May 5, 1992


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Defects in Carbon Nanostructures.
O. Zhou, R. M. Fleming, D. W. Murphy, C. H. Chen, R. C. Haddon, A. P. Ramirez, and S. H. Glarum (1994)
Science 263, 1744-1747
   Abstract »    PDF »
Chemistry of the Fullerenes: The Manifestation of Strain in a Class of Continuous Aromatic Molecules.
R. C. Haddon (1993)
Science 261, 1545-1550
   Abstract »    PDF »


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Science. ISSN 0036-8075 (print), 1095-9203 (online)