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Issue 37, 2017
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Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures

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Abstract

Using a genetic algorithm combined with density functional theory calculations, we perform a global search for the lowest-energy structures of Bn clusters with n = 46, 48, 50. Competition among different structural motifs including a hollow cage, core–shell, bilayer, and quasi-planar, is investigated. For B46, a core–shell B4@B42 structure resembling the larger Bn clusters with n ≥ 68 is found to compete with a quasi-planar structure with a central hexagonal hole. A quasi-planar configuration with two connected hexagonal holes is most favorable for B50. More interestingly, an unprecedented bilayer structure is unveiled at B48, which can be extended to a two-dimensional bilayer phase exhibiting appreciable stability. Our results suggest alternatives to the cage motif as lower-energy Bn cluster structures with n > 50.

Graphical abstract: Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures

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Publication details

The article was received on 05 Apr 2017, accepted on 16 Jun 2017 and first published on 20 Jun 2017


Article type: Communication
DOI: 10.1039/C7NR02399E
Citation: Nanoscale, 2017,9, 13905-13909
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    Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures

    L. Sai, X. Wu, N. Gao, J. Zhao and R. B. King, Nanoscale, 2017, 9, 13905
    DOI: 10.1039/C7NR02399E

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