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Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB₁₆^- cluster motif for metallo-borophene.

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^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 BeB₁₆^- cluster with C_2v symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB₁₆^- offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB₁₆^- cluster brings forth the aromaticity and the strong interaction of B-B ?-bonds in boron network.

SUBMITTER: Kang D

PROVIDER: S-EPMC6779740 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16- cluster motif for metallo-borophene.

Kang Dongliang D Sun Weiguo W Shi Hongxiao H Lu Cheng C Kuang Xiaoyu X Chen Bole B Xia Xinxin X Maroulis George G

Scientific reports 20191007 1

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 BeBn0/- (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 unexp ...[more]

PMID: 31591442

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Dataset Information

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB₁₆^- cluster motif for metallo-borophene.

Publications

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB<sub>16</sub><sup>-</sup> cluster motif for metallo-borophene.

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