School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
Phys Chem Chem Phys. 2019 Mar 27;21(13):6935-6941. doi: 10.1039/c9cp00201d.
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.
为了理解镁原子掺杂对硼团簇的影响，我们在这里报告了中性和单阴离子镁-硼团簇的最低能量结构和电子性质，其中硼原子的大小从 10 到 20，在 CALYPSO 结构搜索和 DFT 计算的框架内。最稳定的组合之一是 MgB18，它采用了一种意想不到的管状鼓形几何形状，这是在碱土金属原子掺杂的硼团簇中首次发现的。MgB18 团簇的稳定性主要源于 B18 骨架和 Mg 原子之间的强烈静电相互作用。
