Sc20C60: A Volleyballene

Abstract

Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and 60 carbons was identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape, that we refer to below as Volleyballene. Electronic structure analysis shows that the formation of delocalized {\pi} bonds between Sc atoms and neighboring five-membered carbon rings is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap was found. The results of vibrational frequency analysis and molecular dynamics simulations also demonstrate that this Volleyballene molecule is exceptionally stable.