IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v14y2023i1d10.1038_s41467-023-37442-8.html
   My bibliography  Save this article

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
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-023-37442-8
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-023-37442-8?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    References listed on IDEAS

    as
    1. 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.
    2. 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.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Linfei Li & Jeremy F. Schultz & Sayantan Mahapatra & Zhongyi Lu & Xu Zhang & Nan Jiang, 2022. "Chemically identifying single adatoms with single-bond sensitivity during oxidation reactions of borophene," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    2. Tetsuya Kambe & Shotaro Imaoka & Misa Shimizu & Reina Hosono & Dongwan Yan & Hinayo Taya & Masahiro Katakura & Hirona Nakamura & Shoichi Kubo & Atsushi Shishido & Kimihisa Yamamoto, 2022. "Liquid crystalline 2D borophene oxide for inorganic optical devices," Nature Communications, Nature, vol. 13(1), pages 1-6, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-37442-8. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.