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

Journal Article


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 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 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.

Publication Date


  • 2019

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

Web Of Science Accession Number


Start Page


  • 14367

Volume


  • 9

Issue


  • 1

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 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 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.

Publication Date


  • 2019

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

Web Of Science Accession Number


Start Page


  • 14367

Volume


  • 9

Issue


  • 1