Effect of Static Atomic Charges on Small Elemental Clusters: Evidence from Boron

Abstract

Study examines the effect of static atomic charges on small elemental clusters relative stability. For this purpose equilibrium bonds length and specific (per atom) binding energy of all-boron neutral, anionic and cationic planar clusters Bn containing n ≤ 15 atoms are calculated in the frames of phenomenological diatomic molecular model imagining the cluster as a construction of pair interatomic chemical bonds. In elemental clusters, which are finite structures of chemically identical but differently coordinated atoms, static charges of atoms are assumed to be proportional to their coordination numbers. Most symmetric clusters have revealed the non-monotonic dependencies of B-B length and specific binding energy on n, which seem to be related with differences in their structures. Obtained results provoke reconsidering the usual assumption that the equilibrium isomer of a cluster corresponds to its highest symmetry even at the significant static electrical charges localized on atomic sites.