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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters
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Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters

机译：小型硼团簇的电子密度特征分析以及掺杂C，P，Al，Si和Zn的影响：魔术B7P和B8Si团簇

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摘要

Boron atomic clusters show several interesting and unusual size-dependent features due to the small covalent radius, electron deficiency, and higher coordination number of boron as compared to carbon. These include aromaticity and a diverse array of structures such as quasi-planar, ring or tubular shaped, and fullerene-like. In the present work, we have analyzed features of the computed electron density distributions of small boron clusters having up to 11 boron atoms, and investigated the effect of doping with C, P, Al, Si, and Zn atoms on their structural and physical properties, in order to understand the bonding characteristics and discern trends in bonding and stability. We find that in general there are covalent bonds as well as delocalized charge distribution in these clusters. We associate the strong stability of some of these planar/quasiplanar disc-type clusters with the electronic shell closing with effectively twelve delocalized valence electrons using a disc-shaped jellium model. B-9(-), B-10, B7P, and B8Si, in particular, are found to be exceptional with very large gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and these are suggested to be magic clusters.
机译：硼原子簇由于碳的共价半径小，电子缺乏和硼的配位数较高，因此表现出一些有趣且与众不同的尺寸依赖性特征。这些包括芳香性和各种各样的结构，例如准平面，环形或管状以及富勒烯状。在本工作中，我们分析了具有多达11个硼原子的小硼团簇的电子密度分布的计算特征，并研究了掺杂C，P，Al，Si和Zn原子对其结构和物理性质的影响，以便了解粘合特性并辨别粘合和稳定性的趋势。我们发现，通常在这些簇中存在共价键以及离域电荷分布。我们将某些平面/准平面盘状簇的强稳定性与使用盘状-模型有效封闭十二个离域价电子的电子壳封闭相关联。特别是B-9（-），B-10，B7P和B8Si被发现是例外的，在最高占据的分子轨道和最低未占据的分子轨道之间有非常大的间隙，这被认为是魔术团簇。

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