The scandium doped boron cluster B27Sc2+: a fruit can-like structure

Abstract

A systematic exploration of the potential energy surface through evolutionary search algorithms was carried out to identify the most stable B₂₇Sc₂⁺ structure. A nearly perfect boron box was found featuring a triple ring tubular shape with high D_9h symmetry formed by three B₉ strings connected with each other and the box is capped by an Sc–Sc dimer. Each Sc atom is placed at the centre of a B₉ terminal string along the C₉ axis. The shapes of the MOs of the B₂₇⁺ triple ring are reproduced by eigenstates of a simple model of a particle on a hollow cylinder (HCM). The resulting MOs demonstrate that only the set of radial-MOs of the B₂₇⁺ skeleton significantly interact with MOs of a stretched Sc₂ dimer. This structure is representative of a new fruit can-type of shape in the family of doped boron clusters.