Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB 16 - cluster motif for metallo-borophene

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB 16 - cluster motif for metallo-borophene

Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-energy structures of BeB (n = 10-20) clusters by utilizing CA...

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Bibliographic Details
Published in:Scientific reports Vol. 9; no. 1; p. 14367
Main Authors: Kang, Dongliang, Sun, Weiguo, Shi, Hongxiao, Lu, Cheng, Kuang, Xiaoyu, Chen, Bole, Xia, Xinxin, Maroulis, George
Format: Journal Article
Language:English
Published: England 07-10-2019
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Summary:Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-energy structures of BeB (n = 10-20) clusters by utilizing CALYPSO searching program and DFT optimization. The results indicated that most ground states of clusters prefer plane or quasi-plane structures by doped Be atom. A novel unexpected fascinating planar BeB cluster with C symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB cluster brings forth the aromaticity and the strong interaction of B-B σ-bonds in boron network.
ISSN:2045-2322