Shape of large single- and multiple-shell fullerenes

Abstract

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 ${\mathit{I}}_{\mathit{h}}$ 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.