Journal of the American Chemical Society, Vol.136, No.35, 12257-12260, 2014
The B-35 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 B-36 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 B-35(-) displays a simple pattern with certain similarity to that of B-36(-). Global minimum searches find that both B-35(-) and B-35 possess planar hexagonal structures, similar to that of B-36, except a missing interior B atom that creates a double-hexagonal vacancy. The closed-shell B-35(-) is found to exhibit triple pi aromaticity with 11 delocalized g bonds, analogous to benzo(g,h,i)perylene (C22H12). The B-35 cluster can be used to build atom-thin boron sheets with various hexagonal hole densities, providing further experimental evidence for the viability of borophene.