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Issue 13, 2019
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Exhaustive exploration of MgBn (n = 10–20) clusters and their anions

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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.

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

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Article information


Submitted
11 Jan 2019
Accepted
04 Mar 2019
First published
05 Mar 2019

Phys. Chem. Chem. Phys., 2019,21, 6935-6941
Article type
Paper

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

Y. Tian, D. Wei, Y. Jin, J. Barroso, C. Lu and G. Merino, Phys. Chem. Chem. Phys., 2019, 21, 6935
DOI: 10.1039/C9CP00201D

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