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Full-Text Articles in Chemistry
Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522
Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522
Theses and Dissertations
Ligands commonly protect metallic clusters against reacting with outside reactants. However, ligands can also be used to control the redox properties enabling the formation of super donors/acceptors that can donate/accept multiple electrons. This thesis focuses on how the ligands can be used to control the electronic and magnetic features of clusters and ligand stabilized cluster-based assemblies, leading to nano pn junctions with directed transport, the possibility of light-harvesting, and catalysts for cross-coupling reactions. The thesis addresses three distinct classes of clusters and their applications. The first class of cluster “metal chalcogen clusters” is the central idea of the thesis focused …
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 …
Density Functional Studies Of The Stability Of Clusters, Penee Clayborne
Density Functional Studies Of The Stability Of Clusters, Penee Clayborne
Theses and Dissertations
Theoretical studies using the Kohn-Sham density functional formalism have been carried out to identify and investigate the stability of a variety of atomic clusters for their use in cluster assembled materials. The stable behavior found in a cluster system provides a way to classify inorganic clusters. The clusters in this study can be categorized in one of the following, jellium, all-metal aromatic, Zintl analogue or as a covalent metal-carbide. By understanding the electronic structure and ultimately the stable nature of a cluster first, it is proposed one can construct assemblies based on the stable cluster. The methodology presented is a …
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, …