AI Article Synopsis
- The theory of aromaticity and π bond resonance helps explain the stability and properties of organic molecules; a new analogue theory for σ bond resonance in flat boron materials is introduced.* -
- This new theory allows for the prediction of bonding configurations and properties in boron materials without complex quantum calculations, proposing three rules for Kekulé-like bonding.* -
- The application of this theory shows that neutral borophene with ~1/9 hole concentration is most stable and explains how charge doping affects optimal hole concentration, enhancing our understanding of boron materials.*
Article 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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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10066189 | PMC |
| http://dx.doi.org/10.1038/s41467-023-37442-8 | DOI Listing |
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