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Theory of sigma bond resonance in flat boron materials

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Title
Theory of sigma bond resonance in flat boron materials
Author(s)
Lu Qiu; Xiuyun Zhang; Xiao Kong; Izaac Mitchell; Yan, Tianying; Kim, Sung Youb; Yakobson, Boris I.; Feng Ding
Publication Date
2023-03
Journal
Nature Communications, v.14, no.1
Publisher
Nature Research
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. © 2023, The Author(s).
URI
https://pr.ibs.re.kr/handle/8788114/13311
DOI
10.1038/s41467-023-37442-8
ISSN
2041-1723
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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