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Formation of the quasi-planar B-50 boron cluster: topological path from B-10 and disk aromaticity

Journal Contribution - Journal Article

The lowest-lying isomer of the B50 boron cluster is confirmed to have a quasi-planar shape with two hexagonal holes. By applying a topological (leap-frog) dual operation followed by boron capping, we demonstrated that such a quasi-planar structure actually comes from the smallest elongated B102-, and its high thermodynamic stability is due to its inherent disk aromaticity arising from its 32 valent π electrons that fully occupy a disk configuration of [(1σ)2(1π)4(1δ)4(2σ)2(1φ)4(2π)4(1γ)4(2δ)4(1η)4]. The aromatic character of the quasi-planar B50 is further supported by a strong diatropic magnetic current flow. The sudden appearance of a quasi-planar B50 again points out that the growth pattern of pure boron clusters is still far from being completely understood.
Journal: Physical Chemistry Chemical Physics
ISSN: 1463-9076
Issue: 13
Volume: 21
Pages: 7039 - 7044
Number of pages: 6
Publication year:2019