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

Citation

• Kang, D., Sun, W., Shi, H., Lu, C., Kuang, X., Chen, B., . . . Maroulis, G. (2019). Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB₁₆^- cluster motif for metallo-borophene.. Scientific reports, 9(1), 14367. doi:10.1038/s41598-019-50905-7

Digital Object Identifier (doi)

• 10.1038/s41598-019-50905-7

Web Of Science Accession Number

Start Page

• 14367

Volume

• 9

Issue

• 1

Place Of Publication

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.

UOW Authors

•   Lu, Cheng

Publication Date

• 2019

Publisher

• Springer Science and Business Media LLC 

Published In

• Scientific reports  Journal

Citation

• Kang, D., Sun, W., Shi, H., Lu, C., Kuang, X., Chen, B., . . . Maroulis, G. (2019). Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB₁₆^- cluster motif for metallo-borophene.. Scientific reports, 9(1), 14367. doi:10.1038/s41598-019-50905-7

Digital Object Identifier (doi)

• 10.1038/s41598-019-50905-7

Web Of Science Accession Number

Start Page

• 14367

Volume

• 9

Issue

• 1

Place Of Publication