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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| Published in: | Scientific reports Vol. 9; no. 1; p. 14367 |
|---|---|
| Main Authors: | , , , , , , , |
| Format: | Journal Article |
| Language: | English |
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England
07-10-2019
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| Abstract | 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. |
|---|---|
| AbstractList | 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. |
| Author | Kuang, Xiaoyu Maroulis, George Lu, Cheng Shi, Hongxiao Sun, Weiguo Chen, Bole Kang, Dongliang Xia, Xinxin |
| Author_xml | – sequence: 1 givenname: Dongliang surname: Kang fullname: Kang, Dongliang organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China – sequence: 2 givenname: Weiguo surname: Sun fullname: Sun, Weiguo organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China – sequence: 3 givenname: Hongxiao surname: Shi fullname: Shi, Hongxiao organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China – sequence: 4 givenname: Cheng surname: Lu fullname: Lu, Cheng organization: School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan, 430074, China – sequence: 5 givenname: Xiaoyu surname: Kuang fullname: Kuang, Xiaoyu email: scu_kuang@163.com organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China. scu_kuang@163.com – sequence: 6 givenname: Bole surname: Chen fullname: Chen, Bole organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China – sequence: 7 givenname: Xinxin surname: Xia fullname: Xia, Xinxin organization: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China – sequence: 8 givenname: George surname: Maroulis fullname: Maroulis, George email: maroulis@upatras.gr organization: Department of Chemistry, University of Patras, GR-26500, Patras, Greece. maroulis@upatras.gr |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/31591442$$D View this record in MEDLINE/PubMed |
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| Title | Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB 16 - cluster motif for metallo-borophene |
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