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Full-Text Articles in Chemistry
Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades
Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades
Theses and Dissertations
Quantum confinement in small metal clusters leads to a bunching of states into electronic shells reminiscent of shells in atoms. The addition of ligands can tune the valence electron count and electron distribution in metal clusters. A combined experimental and theoretical study of the reactivity of methanol with AlnIm− clusters reveals that ligands can enhance the stability of clusters. In some cases the electronegative ligand may perturb the charge density of the metallic core generating active sites that can lead to the etching of the cluster. Also, an investigation is conducted to understand how the bonding …
A Prelude To A Third Dimension Of The Periodic Table: Superatoms Of Aluminum Iodide Clusters, Naiche Owen Jones
A Prelude To A Third Dimension Of The Periodic Table: Superatoms Of Aluminum Iodide Clusters, Naiche Owen Jones
Theses and Dissertations
Calculations have been carried out to investigate the stability and electronic structure of aluminum iodide clusters using first principles gradient-corrected density functional theory. Analysis of A113Ix-, A114Ix-, and A17I- clusters reveals that their stability is governed by the geometrically unperturbed A113-, A1142+, and A17+ units, respectively, that are demonstrated to constitute the compact cores of the clusters upon significant iodine content. The compact, icosahedral A113, icosahedral-like A1 14, and capped square bi-pyramid A17 superatom structures of the stable aluminum cores have an analogous electronic configuration to that of halogen, alkaline-earth, and alkaline atoms, respectively. Novel chemistry is demonstrated in superatoms, …