Sc20C60: a volleyballene

Abstract

An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc₂₀C₆₀ molecular cluster has a T_h point group symmetry and a volleyball-like shape that we refer to below as “Volleyballene”. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO–LUMO gap (∼1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.