Dongliang Kang, Weiguo Sun, Hongxiao Shi
Oct 7, 2019
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0
Influential Citations
23
Citations
Journal
Scientific Reports
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 C2v 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 σ-bonds in boron network.