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

Author(s) Kang, D.; Sun, W.; Shi, H.; Lu, C.; Kuang, X.; Chen, B.; Xia, X.; Maroulis, G.
Journal Sci Rep
Date Published 2019 Oct 07
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.

DOI 10.1038/s41598-019-50905-7
ISSN 2045-2322
Citation Kang D, Sun W, Shi H, Lu C, Kuang X, Chen B, et al. Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB cluster motif for metallo-borophene. Sci Rep. 2019;9(1):14367.