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.
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| http://dx.doi.org/10.1038/s41598-019-50905-7 | DOI Listing |
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