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

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• 作者：Wei-Li Li ; Qiang Chen ; Wen-Juan Tian ; Hui Bai ; Ya-Fan Zhao ; Han-Shi Hu ; Jun Li ; Hua-Jin Zhai ; Si-Dian Li ; Lai-Sheng Wang
• 刊名：Journal of the American Chemical Society
• 出版年：2014
• 出版时间：September 3, 2014
• 年：2014
• 卷：136
• 期：35
• 页码：12257-12260
• 全文大小：296K
• ISSN：1520-5126

文摘

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^{鈥?/sup> displays a simple pattern with certain similarity to that of B₃₆鈥?/sup>. Global minimum searches find that both B₃₅鈥?/sup> 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鈥?/sup> is found to exhibit triple 蟺 aromaticity with 11 delocalized 蟺 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.}