Chemical bonding in lead anionic clusters
Chemical bonding in lead anionic clusters
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DOI：
10.1016/j.poly.2023.116572
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发表时间：
2023-07-28
期刊：
影响因子：
2.6
通讯作者：
Rao，Yi
中科院分区：
文献类型：
--
作者：
Pozdeev，Anton S.;Boldyrev，Alexander I.;Rao，Yi
铅阴离子簇，作为锌阴离子的例子，因其有趣的结构和意想不到的化学计量而吸引了研究人员。尽管进行了广泛的实验和理论研究，但对这些簇中的化学键的理解仍然不完整，需要解释。在这项研究中，我们重点研究了几种被广泛研究的同原子和杂原子铅阴离子簇，并采用自适应自然密度分配（AdNDP）算法来破译它们的成键模式。我们的目的是提供这些团簇中化学键的化学直观描述。我们的发现揭示了在大多数研究的铅簇中存在多个离域键。值得注意的是，这些键合模式表现出芳香化合物的特征。这项工作代表了对铅阴离子簇中键的更全面理解的一步。通过揭示它们的化学键模式，我们希望在设计和合成新型铅同原子和杂原子Zintl簇方面激发进一步的研究，促进其性能和潜在应用的进步。
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.