The B32 cluster has the most stable bowl structure with a remarkable heptagonal hole

Abstract

The neutral B₃₂ exhibits an aromatic bowl structure containing one heptagonal hole, while two anionic species, one having a bowl structure and the other a quasi-planar structure, are almost degenerate in energy. These findings not only give more insight into the structural features of boron clusters, but also present a key result explaining the presence of heptagonal holes in the fullerene B₄₀.