Aromatic cage-like B46: existence of the largest decagonal holes in stable atomic clusters

Abstract

The most stable form of B₄₆ has a cage-like structure containing two hexagonal, two heptagonal and two decagonal holes. The intriguing presence of decagonal holes is a remarkable breakthrough since such large holes have never been found before for atomic clusters. This finding not only provides more insights into the growth motif of large-sized boron clusters, but also presents a new family of cage-like boron clusters containing large B_N holes with N = 6–10.