Theory of sigma bond resonance in flat boron materials

Qiu, Lu; Zhang, Xiuyun; Kong, Xiao; Mitchell, Izaac; Yan, Tianying; Kim, Sung Youb; Yakobson, Boris I.; Ding, Feng

doi:10.1038/s41467-023-37442-8

Title: Theory of sigma bond resonance in flat boron materials

Journal Article · 30 March 2023 · Nature Communications

DOI: https://doi.org/10.1038/s41467-023-37442-8 · OSTI ID:1967515

; Zhang, Xiuyun; Kong, Xiao;

;

; Kim, Sung Youb;

;

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.

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Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: Institute for Basic Science of South Korea; National Natural Science Foundation of China; National Research Foundation of Korea; USDOE; USDOE Office of Science (SC), Basic Energy Sciences

Grant/Contract Number:: SC0012547

OSTI ID:: 1967515

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 14; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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