理解B簇中六边形孔的中心位置。

Understanding the Central Location of a Hexagonal Hole in a B Cluster.

作者信息

Liu Lei, Osorio Edison, Heine Thomas

机构信息

Department of Physics & Earth Sciences, Jacobs University Bremen, Campus Ring 1, 28759, Bremen, Germany.

Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A #, 67B 90, Medellín, Colombia.

出版信息

Chem Asian J. 2016 Nov 22;11(22):3220-3224. doi: 10.1002/asia.201601106. Epub 2016 Oct 20.

DOI:10.1002/asia.201601106

PMID:27648931

Abstract

The most stable form of a B cluster has a central hexagonal hole. Such an interesting finding has led to the possible synthesis of a 2D boron sheet by employing the B cluster as the building unit. Herein, a DFT study to investigate the reason for the central location of the hexagonal hole in the B cluster is presented. The results show that the B cluster with a central hexagonal hole is highly thermodynamically and kinetically stable. More importantly, such high stability is further understood through chemical bonding analysis.

摘要

B簇最稳定的形式有一个中心六边形孔。这一有趣的发现使得以B簇为构建单元合成二维硼片成为可能。在此，我们进行了一项密度泛函理论（DFT）研究，以探究B簇中六边形孔位于中心位置的原因。结果表明，具有中心六边形孔的B簇在热力学和动力学上都高度稳定。更重要的是，通过化学键分析能进一步理解这种高稳定性。