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Full-Text Articles in Inorganic Chemistry
Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Honors College Theses
The geometry and relative stability of small Pd2Sin (n = 1 - 9) clusters are determined using the B3LYP hybrid density functional theory method. Candidate structures are identified by the utilization of unbiased global optimization procedures. From the lowest energy geometries, binding energy, fragmentation energy, second-order energy difference, and frontier orbital gap energy are calculated to determine cluster stability. Pd2Sin (n = 8 and 9) adapts new lowest energy geometric configurations that have previously not been considered. Pd2Si5 is determined to have a high relative stability of the clusters within this size range.
Steric Effects On The Formation Of Manganese Oxide Clusters And 2-Dimensional Ammonium Formate Architectures, Carl Oberle
Steric Effects On The Formation Of Manganese Oxide Clusters And 2-Dimensional Ammonium Formate Architectures, Carl Oberle
Dissertations
It has been demonstrated by the Beatty group that altering the identity of the ortho-substituent of a dianiline counterion affects the assembly and dimensionality of a cadmium-chloride layer from 2-D to 0-D. This work seeks to extend this finding to metal oxide and organic hydrogen-bonded materials. By systematically increasing the ortho-substituent’s size on the benzoate building block of reported manganese oxide clusters, of formula MnxOy(O2C-R)zLw (where R = Alkyl, L = neutral monodentate ligand), we aim to impact the self-assembly of these materials relative to their parent …
Synthesis And Computational Studies Of A New Class Of Lanthanide Niobate Cluster : [Ln4(H2O)8(So4)5(Nbo3)2]+3h2O; Ln= Dy, Tb, Brady D. Garabato
Synthesis And Computational Studies Of A New Class Of Lanthanide Niobate Cluster : [Ln4(H2O)8(So4)5(Nbo3)2]+3h2O; Ln= Dy, Tb, Brady D. Garabato
Masters Theses & Specialist Projects
Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital excitations, has not yet been fully realized. Here, the synthesis of a new class of lanthanide niobate cluster …