The B35 Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene

Elemental boron is electron-deficient and cannot form graphene-like structures. Instead, triangular boron lattices with hexagonal vacancies have been predicted to be stable. A recent experimental and computational study showed that the B36 cluster has a planar C 6v structure with a central hexagonal...

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Veröffentlicht in:Journal of the American Chemical Society 2014-09, Vol.136 (35), p.12257-12260
Hauptverfasser: Li, Wei-Li, Chen, Qiang, Tian, Wen-Juan, Bai, Hui, Zhao, Ya-Fan, Hu, Han-Shi, Li, Jun, Zhai, Hua-Jin, Li, Si-Dian, Wang, Lai-Sheng
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Sprache:eng
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Zusammenfassung:Elemental boron is electron-deficient and cannot form graphene-like structures. Instead, triangular boron lattices with hexagonal vacancies have been predicted to be stable. A recent experimental and computational study showed that the B36 cluster has a planar C 6v structure with a central hexagonal hole, providing the first experimental evidence for the viability of atom-thin boron sheets with hexagonal vacancies, dubbed borophene. Here we report a boron cluster with a double-hexagonal vacancy as a new and more flexible structural motif for borophene. Photoelectron spectrum of B35 – displays a simple pattern with certain similarity to that of B36 –. Global minimum searches find that both B35 – and B35 possess planar hexagonal structures, similar to that of B36, except a missing interior B atom that creates a double-hexagonal vacancy. The closed-shell B35 – is found to exhibit triple π aromaticity with 11 delocalized π bonds, analogous to benzo(g,h,i)perylene (C22H12). The B35 cluster can be used to build atom-thin boron sheets with various hexagonal hole densities, providing further experimental evidence for the viability of borophene.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja507235s