THE SHAPE OF LARGE SINGLE-SHELL AND MULTIPLE-SHELL FULLERENES

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 I(h) symmetry, the spherical morphology has lower energy than that of polyhedron. 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.