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How Do Charge States Affect Ammonia Coordination in Superatomic Niobium Clusters?
Jianglu Yuan1,2, Weizhe Wang1,2, Xin Lei1
1State Key Laboratory For Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Abstract:
Atomically precise metal clusters have garnered significant research attention owing to their distinctive properties, which make them promising for advanced materials and catalytic applications. A fundamental understanding of metal cluster-ligand interactions is crucial for developing efficient cluster-based catalysts and functional materials. In this study, we show that Nbn + and Nbn - clusters exhibit charge-dependent reactivity with NH3, resulting in prominent coordination products including Nb7(NH3)7 +, Nb7(NH3)2 -, Nb8(NH3)8 +, and Nb8(NH3)4 -. Using DFT calculations, we uncovered the critical role of cluster charge states and Lewis-acid sites in determining reactivity and the formation of complex products. Furthermore, we elucidated the superatom-σ coordination mode and the stability mechanism of these complexes. This study offers new insights into coordination chemistry and provides a foundation for rational design of new materials via metal cluster complexes.
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