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Ligated Metal -halcogenide and Aluminum Based Superatoms for Superatomic Crystals with Tunable Functionalities


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Objectives: The key objective of the current proposal was to carry out theoretical studies onthe effect of ligands on the redox properties of aluminum based superatomic clusters and carryout theoretical studies on recently discovered ligated metal-chalcogenide superatoms(composition MxEyLz; M: Transition Metal; E: Chalcogens; L: Ligand) and their assemblies.The metal-chalcogenide clusters, composed of a core of metal and chalcogen atomssurrounded by ligands, represent a new class of superatoms that are highly stable as individualmotifs, whose properties can be controlled by changing the metallic core or the ligand, and canbe assembled to form solids with diverse functionalities. Our objective is to offer insight intosome of the recently observed unique features exhibited by such assemblies, to explore newpotential applications of such assemblies in a two year program. The original work schedulewas slightly delayed due to covid-19 problems but we accomplished all the proposed work andeven carried out additional studies that have led to significant and important findings that arescientifically challenging and open doors to real applications. Our work was featured on thecover pages of three different journals. In the following, I briefly outline our objectives. (1)Controlling the redox properties of Aluminum based clusters and metal-chalcogenide clustersusing donor and acceptor Ligands.



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