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Superatom-assembled boranes, carboranes, and low-dimensional boron nanomaterials based on aromatic icosahedral B12 and C2B10.
- Source :
- Nano Research; Jul2024, Vol. 17 Issue 7, p6734-6740, 7p
- Publication Year :
- 2024
-
Abstract
- Using the experimentally known aromatic icosahedral superatoms I<subscript>h</subscript> B<subscript>12</subscript>H<subscript>12</subscript><superscript>2−</superscript> and D<subscript>5d</subscript> 1,12-C<subscript>2</subscript>B<subscript>10</subscript>H<subscript>12</subscript> 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 T<subscript>h</subscript> B<subscript>12</subscript>@B<subscript>152</subscript>H<subscript>72</subscript><superscript>2−</superscript> (2), C<subscript>2h</subscript> C<subscript>2</subscript>B<subscript>10</subscript>@B<subscript>152</subscript>H<subscript>72</subscript> (3), D<subscript>3d</subscript> B<subscript>12</subscript>@B<subscript>144</subscript>H<subscript>66</subscript> (4), I<subscript>h</subscript> B<subscript>12</subscript>@C<subscript>24</subscript>B<subscript>120</subscript>H<subscript>72</subscript><superscript>2−</superscript> (6), and D<subscript>5d</subscript> C<subscript>2</subscript>B<subscript>10</subscript>@C<subscript>24</subscript>B<subscript>120</subscript>H<subscript>72</subscript> (7). More interestingly, the superatom-assembled linear D<subscript>2h</subscript> B<subscript>36</subscript>H<subscript>32</subscript><superscript>2−</superscript> (8), close-packed planar D<subscript>3d</subscript>B<subscript>84</subscript>H<subscript>60</subscript><superscript>2−</superscript> (10), and nearly close-packed core–shell D<subscript>3d</subscript> B<subscript>12</subscript>@B<subscript>144</subscript>H<subscript>66</subscript> (4) can be extended periodically to form the one-dimensional (1D) α-rhombohedral borane nanowire B<subscript>12</subscript>H<subscript>10</subscript> (Pmmm) (9), two-dimensional (2D) α-rhombohedral monolayer borophane B<subscript>12</subscript>H<subscript>6</subscript> (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 B<subscript>12</subscript>H<subscript>6</subscript> (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 B<subscript>12</subscript> or C<subscript>2</subscript>B<subscript>10</subscript> structural units which possess the universal skeleton electronic configuration of 1S<superscript>2</superscript>1P<superscript>6</superscript>1D<superscript>10</superscript>1F<superscript>8</superscript> following the Wade's n+1 rule. The infrared (IR) and Raman spectra of the most-concerned neutral B<subscript>12</subscript>@B<subscript>144</subscript>H<subscript>66</subscript> (4) and C<subscript>2</subscript>B<subscript>10</subscript>@C<subscript>24</subscript>B<subscript>120</subscript>H<subscript>72</subscript> (7) are computationally simulated to facilitate their experimental characterizations. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 19980124
- Volume :
- 17
- Issue :
- 7
- Database :
- Complementary Index
- Journal :
- Nano Research
- Publication Type :
- Academic Journal
- Accession number :
- 178276919
- Full Text :
- https://doi.org/10.1007/s12274-024-6609-2