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首页> 外文期刊>The Journal of Chemical Physics >Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids
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Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids

机译：硼-镁团簇和团簇固体的电子结构，稳定性和氧化

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Electronic structure studies on MgmBn- (1 <= n <= 15, 0 <= m <= 3) clusters have been performed to identify the nature of bonding and the origin of stability in the mixed clusters. Boron clusters are found to have planar structures marked by tangential, radial, and pi aromaticity. The maximum stability is achieved for when all three types of aromaticity are quenched. The ring like B-n(-) clusters are shown to be electron deficient for n = 6-8, and the addition of Mg atoms is found to enhance the stability of the boron cluster through ionic bonding that quenches the aromaticity and produces umbrella-like structures. Several species including MgB6-, MgB8-, Mg2B-, and Mg3B7- are found to have the largest Mg binding energies due to this mechanism. The transfer of a single electron from the Mg atom to the boron cluster results in a Mg atom with a half-filled 3s orbital that may serve as an ignition center for combustion. Studies on the MgB7 and MgB4 cluster solids indicate that they are constructed from icosahedral and umbrella-like motifs and are semiconductors with band gap energies of 1.46 eV and 0.41 eV, respectively. (C) 2015 AIP Publishing LLC.
机译：已经对MgmBn-（1 <= n <= 15，15 <= m <= 3）团簇进行了电子结构研究，以确定键合的性质以及混合团簇的稳定性起源。发现硼团簇具有以切向，径向和π芳族为特征的平面结构。当所有三种类型的芳香性均被淬灭时，可获得最大的稳定性。环状的Bn（-）团簇显示n = 6-8时缺乏电子，并且发现Mg原子的添加通过离子键增强了硼团簇的稳定性，离子键淬灭了芳香性并产生了伞状结构。由于该机理，发现包括MgB6-，MgB8-，Mg2B-和Mg3B7-在内的几种具有最大的Mg结合能。一个单电子从Mg原子转移到硼团簇会产生一个Ms原子，其3s轨道半填充，可以用作燃烧的点火中心。对MgB7和MgB4团簇固体的研究表明，它们是由二十面体和伞状图案构成的，并且分别是带隙能为1.46 eV和0.41 eV的半导体。 （C）2015 AIP Publishing LLC。

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