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Research Article

Superatom-assembled boranes, carboranes, and low-dimensional boron nanomaterials based on aromatic icosahedral B12 and C2B10

Qiao-Qiao Yan, Yan-Fang Wei, Qiang Chen( ), Yue-Wen Mu( ), Si-Dian Li( )
Institute of Molecular Science, Shanxi University, Taiyuan 030006, China
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Graphical Abstract

Extensive density functional theory investigations predict a series of superatom-assembled boranes and carboranes and one-dimensional (1D) borane nanowire B12H10, two-dimensional (2D) monolayer borophane B12H6, and three-dimensional (3D) α-rhombohedral boron in a bottom-up approach.

Abstract

Using the experimentally known aromatic icosahedral superatoms Ih B12H122− and D5d 1,12-C2B10H12 as building blocks and based on extensive density functional theory calculations, we predict herein a series of core–shell superpolyhedral boranes and carboranes in a bottom-up approach, including the high-symmetry Th B12@B152H722− (2), C2h C2B10@B152H72 (3), D3d B12@B144H66 (4), Ih B12@C24B120H722− (6), and D5d C2B10@C24B120H72 (7). More interestingly, the superatom-assembled linear D2h B36H322− (8), close-packed planar D3d B84H602− (10), and nearly close-packed core−shell D3d B12@B144H66 (4) can be extended periodically to form the one-dimensional (1D) α-rhombohedral borane nanowire B12H10 (Pmmm) (9), two-dimensional (2D) α-rhombohedral monolayer borophane B12H6 (P 3¯m1) (11), and the experimentally known three-dimensional (3D) α-rhombohedral boron (R 3¯m) (12) which can be viewed as an assembly of the monolayer B12H6 (11) staggered in vertical direction, setting up a bottom-up strategy to form low-dimensional boron-based nanomaterials from their borane “seeds” via partial or complete dehydrogenations. Detailed bonding analyses indicate that the high stability of these nanostructures originates from the spherical aromaticity of their icosahedral B12 or C2B10 structural units which possess the universal skeleton electronic configuration of 1S21P61D101F8 following the Wade’s n+1 rule. The infrared (IR) and Raman spectra of the most-concerned neutral B12@B144H66 (4) and C2B10@C24B120H72 (7) are computationally simulated to facilitate their experimental characterizations.

Keywords

density functional theorybottom-up approachsuperatom-assemblingsuperpolyhedral boranessuperpolyhedral carboranesborophanes

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Nano Research
Volume 17 Issue 7,
July 2024
Pages 6734-6740
DOI: 10.1007/s12274-024-6609-2
Cite this article:
Yan Q-Q, Wei Y-F, Chen Q, et al. Superatom-assembled boranes, carboranes, and low-dimensional boron nanomaterials based on aromatic icosahedral B12 and C2B10. Nano Research, 2024, 17(7): 6734-6740. https://doi.org/10.1007/s12274-024-6609-2
Topics:
Semiconductor materialsCore shell nanoparticlesDensity functional theoryNanostructures

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Received: 29 December 2023
Revised: 18 February 2024
Accepted: 29 February 2024
Published: 02 May 2024
© Tsinghua University Press 2024
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