Journal
SCIENTIFIC REPORTS
Volume 9, Issue -, Pages -Publisher
NATURE RESEARCH
DOI: 10.1038/s41598-019-50905-7
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Funding
- National Natural Science Foundation of China [11574220, 11874043]
- Program for Science & Technology Innovation Talents in Universities of Henan Province [15HASTIT020]
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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 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 sigma-bonds in boron network.
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