Phys. Rev. B 49, 11421–11424 (1994)Shape of large single- and multiple-shell fullerenesReceived 25 January 1994; published in the issue dated 15 April 1994 The morphology of multiple-shell fullerenes is investigated by ab initio calculations using Yang’s O(N) method. It is found that for large single-shell fullerenes with Ih symmetry, the spherical morphology has lower energy than that of polyhedrons. The formation energy per atom follows a simple scaling law. Including an estimate of intershell van de Waals interactions leads to the conclusion that spherical multiple-shell fullerenes are likely the most stable structure of large carbon clusters. These results are in good agreement with recent experiments. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.49.11421
DOI:
10.1103/PhysRevB.49.11421
PACS:
61.46.+w, 36.40.+d
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