The scandium doped boron cluster BSc: a fruit can-like structure.

Author(s) Shakerzadeh, E.; Van Duong, L.; Tahmasebi, E.; Nguyen, M.Tho
Journal Phys Chem Chem Phys
Date Published 2019 Apr 24
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 D9h 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.

DOI 10.1039/c9cp00892f
ISSN 1463-9084
Citation Shakerzadeh E, Van Duong L, Tahmasebi E, Nguyen MT. The scandium doped boron cluster BSc: a fruit can-like structure. Phys Chem Chem Phys. 2019;21(17):8933-8939.