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Theory of sigma bond resonance in flat boron materials

Author

Listed:
  • Lu Qiu

    (Institute for Basic Science (IBS)
    Ulsan National Institute of Science and Technology)

  • Xiuyun Zhang

    (Institute for Basic Science (IBS)
    Yangzhou University)

  • Xiao Kong

    (Institute for Basic Science (IBS)
    ShangHai Institute of Microsystem and Information Technology, Chinese Academy of Sciences)

  • Izaac Mitchell

    (Institute for Basic Science (IBS))

  • Tianying Yan

    (Nankai Univeristy)

  • Sung Youb Kim

    (Ulsan National Institute of Science and Technology)

  • Boris I. Yakobson

    (Rice University)

  • Feng Ding

    (Institute for Basic Science (IBS)
    Ulsan National Institute of Science and Technology
    Rice University
    Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences)

Abstract

In chemistry, theory of aromaticity or π bond resonance plays a central role in intuitively understanding the stability and properties of organic molecules. Here we present an analogue theory for σ bond resonance in flat boron materials, which allows us to determine the distribution of two-center two-electron and three-center two-electron bonds without quantum calculations. Based on this theory, three rules are proposed to draw the Kekulé-like bonding configurations for flat boron materials and to explore their properties intuitively. As an application of the theory, a simple explanation of why neutral borophene with ~1/9 hole has the highest stability and the effect of charge doping on borophene’s optimal hole concentration is provided with the assumption of σ and π orbital occupation balance. Like the aromaticity theory for carbon materials, this theory greatly deepens our understanding on boron materials and paves the way for the rational design of various boron-based materials.

Suggested Citation

  • Lu Qiu & Xiuyun Zhang & Xiao Kong & Izaac Mitchell & Tianying Yan & Sung Youb Kim & Boris I. Yakobson & Feng Ding, 2023. "Theory of sigma bond resonance in flat boron materials," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-37442-8
    DOI: 10.1038/s41467-023-37442-8
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    References listed on IDEAS

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    1. Xiaolong Liu & Luqing Wang & Shaowei Li & Matthew S. Rahn & Boris I. Yakobson & Mark C. Hersam, 2019. "Geometric imaging of borophene polymorphs with functionalized probes," Nature Communications, Nature, vol. 10(1), pages 1-7, December.
    2. Zachary A. Piazza & Han-Shi Hu & Wei-Li Li & Ya-Fan Zhao & Jun Li & Lai-Sheng Wang, 2014. "Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets," Nature Communications, Nature, vol. 5(1), pages 1-6, May.
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