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)(0/−) (n = 10–20) clusters by util...

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Autores principales: Kang, Dongliang, Sun, Weiguo, Shi, Hongxiao, Lu, Cheng, Kuang, Xiaoyu, Chen, Bole, Xia, Xinxin, Maroulis, George
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6779740/
https://www.ncbi.nlm.nih.gov/pubmed/31591442
http://dx.doi.org/10.1038/s41598-019-50905-7
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author Kang, Dongliang
Sun, Weiguo
Shi, Hongxiao
Lu, Cheng
Kuang, Xiaoyu
Chen, Bole
Xia, Xinxin
Maroulis, George
author_facet Kang, Dongliang
Sun, Weiguo
Shi, Hongxiao
Lu, Cheng
Kuang, Xiaoyu
Chen, Bole
Xia, Xinxin
Maroulis, George
author_sort Kang, Dongliang
collection PubMed
description 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)(0/−) (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(16)(−) cluster with C(2v) symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB(16)(−) offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB(16)(−) cluster brings forth the aromaticity and the strong interaction of B-B σ-bonds in boron network.
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spelling pubmed-67797402019-10-16 Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene Kang, Dongliang Sun, Weiguo Shi, Hongxiao Lu, Cheng Kuang, Xiaoyu Chen, Bole Xia, Xinxin Maroulis, George Sci Rep Article 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)(0/−) (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(16)(−) cluster with C(2v) symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB(16)(−) offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB(16)(−) cluster brings forth the aromaticity and the strong interaction of B-B σ-bonds in boron network. Nature Publishing Group UK 2019-10-07 /pmc/articles/PMC6779740/ /pubmed/31591442 http://dx.doi.org/10.1038/s41598-019-50905-7 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Kang, Dongliang
Sun, Weiguo
Shi, Hongxiao
Lu, Cheng
Kuang, Xiaoyu
Chen, Bole
Xia, Xinxin
Maroulis, George
Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title_full Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title_fullStr Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title_full_unstemmed Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title_short Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB(16)(−) cluster motif for metallo-borophene
title_sort probing the structure and electronic properties of beryllium doped boron clusters: a planar beb(16)(−) cluster motif for metallo-borophene
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6779740/
https://www.ncbi.nlm.nih.gov/pubmed/31591442
http://dx.doi.org/10.1038/s41598-019-50905-7
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