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Generalized Octet Rule with Fractional Occupancies for Boron

  • Shaogang Xu
    Shaogang Xu
    Department of Physics, Southern University of Science and Technology, Shenzhen 518055, People’s Republic of China
    Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area (Guangdong), Shenzhen 518045, People’s Republic of China
    More by Shaogang Xu
  • Changchun He
    Changchun He
    Department of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of China
    More by Changchun He
  • Yujun Zhao
    Yujun Zhao
    Department of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of China
    More by Yujun Zhao
  • Xiaobao Yang
    Xiaobao Yang
    Department of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of China
    More by Xiaobao Yang
  • , and 
  • Hu Xu*
    Hu Xu
    Department of Physics, Southern University of Science and Technology, Shenzhen 518055, People’s Republic of China
    Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area (Guangdong), Shenzhen 518045, People’s Republic of China
    *Email: [email protected]
    More by Hu Xu
Cite this: J. Am. Chem. Soc. 2023, 145, 45, 25003–25009
Publication Date (Web):November 6, 2023
https://doi.org/10.1021/jacs.3c10370
Copyright © 2023 American Chemical Society

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    Abstract

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    The octet rule is a fundamental theory in the chemical bonding of main-group elements, which achieve stable configurations by gaining, losing, or sharing electrons. However, the conventional octet rule, as depicted through Lewis structures, is inadequate for describing the electron delocalization in boron allotropes and boron-rich compounds due to the electron deficiency of boron. To address this, we introduce the concept of fractional electron occupancies, which more accurately reflect the electron delocalization in boron systems. Based on this, we propose a generalized octet rule that provides a more comprehensive understanding of the complex bonding configurations in boron allotropes and boron-rich compounds. Importantly, our predictions for α-B12 are validated by both first-principles calculations and existing experimental data. Beyond boron, this generalized octet rule is also applicable to systems with multiple resonance structures.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.3c10370.

    • Model analysis for various boron-based materials, origin of fractional occupation, and range of applicability and limitation of the GOR (PDF)

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    Cited By

    This article is cited by 1 publications.

    1. Meng-hui Wang, Wen-cai Yi, Hao-lin Song, Fa-zhi Wu, Yu-hao Fu, Xiao-bing Liu, Zhong-hua Cui. Build Borophite from Borophenes: A Boron Analogue Graphite. Nano Letters 2024, 24 (11) , 3448-3455. https://doi.org/10.1021/acs.nanolett.4c00078

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