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The scandium doped boron cluster B27Sc2+: a fruit can-like structure
Ehsan Shakerzadeh1, Long Van Duong, Elham Tahmasebi
1Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran. e.shakerzadeh@scu.ac.ir.
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.
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