Abstract
Bismuth polycations have garnered significant attention from researchers due to their extraordinary and counter-intuitive structures and stoichiometries. Despite extensive experimental and theoretical investigations, our understanding of the bonding in such clusters remains insufficient. In this study, we conducted an AdNDP bonding analysis to elucidate the bonding characteristics using both homoatomic and heteroatomic bismuth clusters with various stoichiometries. By analyzing the calculated nucleus-independent chemical shift data, we confirmed the aromatic nature of these species. We identified some universal bonding patterns that can be applied to a range of homoatomic and heteroatomic bismuth clusters. Additionally, we performed calculations of absorbance and fluorescence spectra to gain insights into the near-infrared emission and establish a potential correlation between absorbance and the identified bonding patterns.
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