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D-Orbital Occupancy Of Transition Metal Oxides By X-Ray Absorption Near Edge Structure (Xanes), Eric Kurywczak
D-Orbital Occupancy Of Transition Metal Oxides By X-Ray Absorption Near Edge Structure (Xanes), Eric Kurywczak
Seton Hall University Dissertations and Theses (ETDs)
XANES L2 and L3-edge X-Ray Absorption Near Edge Spectra (XANES) for 4d and 5d row transition metals (TM) oxides are assumed to be directly reflecting unoccupied d orbitals influenced by the local symmetry of the metal ion. XANES L2- and L3-edge data analysis through non-linear curve fitting allows for a unique, efficient look at the structural eccentricities of transition metal oxides. In this way it is possible to determine the oxidation state of a material as well as its site symmetry. We have used non-linear least-squares fitting across the near-edge region …
From Dye Sensitized Solar Cells To Organic Field Effect Transistors: A Computational Investigation Into The Structural And Electronic Properties Of Novel Phthalocyanines, Patrick J. Dwyer
Seton Hall University Dissertations and Theses (ETDs)
Phthalocyanines (Pc) have gained intense research attention in many diverse application areas due to their highly tunable electronic and structural properties through modification of the molecular periphery and metal center. Throughout this work a series of novel perfluoro-isopropyl substituted MPc have been investigated through theoretical methods. First, the synthetic mechanisms of these Pcs will be explored to gain insight into the experimentally observed Pc product distribution. By examining the electronic structure and formation energies of the various Pc precursors, we explain the product distribution as well as propose the formation of additional Pcs, which were not currently believed to form. …