Theory of sigma bond resonance in flat boron materials

Lu Qiu, Xiuyun Zhang, Xiao Kong, Izaac Mitchell, Tianying Yan, Sung Youb Kim, Boris I. Yakobson () and Feng Ding ()
Additional contact information
Lu Qiu: Institute for Basic Science (IBS)
Xiuyun Zhang: Institute for Basic Science (IBS)
Xiao Kong: Institute for Basic Science (IBS)
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)

Nature Communications, 2023, vol. 14, issue 1, 1-8

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-37442-8

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