Chemical bonding in lead anionic clusters

This study explores the chemical bonding patterns of homoatomic and heteroatomic lead anion clusters using the Adaptive Natural Density Partitioning (AdNDP) algorithm. The findings reveal the presence of multiple delocalized bonds and the classification of these clusters as aromatic compounds. [Display omitted] Lead anion clusters, as examples of Zintl anions, have captivated researchers due to their intriguing structures and unexpected stoichiometries. Despite extensive experimental and theoretical investigations, the understanding of the chemical bonding in these clusters remains incomplete and subject to interpretation. In this study, we focused on several widely studied homoatomic and heteroatomic lead anionic clusters and employed the Adaptive Natural Density Partitioning (AdNDP) algorithm to decipher their bonding patterns. Our aim was to provide chemically intuitive descriptions of the bonding in these clusters. Our findings reveal the presence of multiple delocalized bonds in most of the studied lead clusters. Remarkably, these bonding patterns exhibit characteristics of aromatic compounds. This work represents a step towards a more comprehensive understanding of the bonding in lead anion clusters. By shedding light on their chemical bonding patterns, we hope to inspire further research in the design and synthesis of novel lead homoatomic and heteroatomic Zintl clusters, fostering advancements in their properties and potential applications.