Exhaustive exploration of MgBn (n = 10–20) clusters and their anions

Abstract

To understand the effect of magnesium atom doping on boron clusters, here we report the lowest-lying energy structures and electronic properties of neutral and monoanionic magnesium–boron clusters, in which boron atoms range in size from 10 to 20, in the framework of a CALYPSO structural search and DFT calculations. One of the most stable combinations is MgB₁₈, which adopts an unexpected tubular drum-shaped geometry that is found for the first time in boron clusters doped with alkaline-earth metal atoms. The stability of the MgB₁₈ cluster mainly stems from the intense electrostatic interaction between the B₁₈ skeleton and the Mg atom.