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

WL Li, Q Chen, WJ Tian, H Bai, YF Zhao… - Journal of the …, 2014 - ACS Publications
WL Li, Q Chen, WJ Tian, H Bai, YF Zhao, HS Hu, J Li, HJ Zhai, SD Li, LS Wang
Journal of the American Chemical Society, 2014ACS Publications
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 6 v
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 …
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 C6v 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.
ACS Publications
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