| Autor: |
Yan, Qiao-Qiao, Wei, Yan-Fang, Chen, Qiang, Mu, Yue-Wen, Li, Si-Dian |
| Předmět: |
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| Zdroj: |
Nano Research; Jul2024, Vol. 17 Issue 7, p6734-6740, 7p |
| Abstrakt: |
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 D3dB84H602− (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 ¯ m 1 ) (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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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