The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters

Abstract

The rich chemistry of boron compounds are often found dominated by its structural dimensionality and chemical bonding from which some of the qualitative features of boron clusters can easily be extracted. In this article, we review such features to discuss structural properties of Bn clusters. In both small-cluster regime of n ≤ 20 and largecluster regime of n ≥ 20, the preferred topological structures are the result of the interplay between bonding factors related to the delocalized π bonds and the inter-icosahedral and intra-icosahedral bonds. The bulk fragments of boron are also expected to become a competitive isomeric configuration with the increase in the cluster-size, in contrast to 3D spherical cages observed in the large carbon clusters