Physical Sciences and Mathematics Commons^™

Magnetism In Γ-Fesi2 Nanostructures: A First Principles Study, Sahil Dhoka

Dissertations, Master's Theses and Master's Reports

First-principles calculations are performed on γ-FeSi₂ nanostructures grown on Si (111) and (001) substrate. An attempt to explain the origin of emergent magnetic properties of the metastable gamma phase of iron di-silicide (γ-FeSi₂) is made, which show ferromagnetic behavior on nanoscale, unlike its possible bulk form. Many papers try to explain this magnetism from factors like bulk, epitaxial strain, interface, surface, edges, and corners but doesn’t provide an analytical study for these explanations. Density functional theory is used to analyze the magnetic effects of these factors. The results for the epitaxial structures show no magnetic behavior for …

Electronic And Geometric Structure Of Alnom And Alnom +, Albert R. Armstrong

Theses and Dissertations

Generally, the electronic stability of aluminum clusters is associated with either closed electronic shells of delocalized electrons, or aluminum in the +3 state. To explore alternative routes for electronic stability in aluminum oxide clusters, theoretical methods were used to examine the geometric and electronic structure of Al_nO_m (2≤n≤7; 1≤m≤10) clusters. Two types of electronically stable clusters with large HOMO-LUMO gaps were identified the first being Al_2nO_3m clusters with a +3 oxidation state on the aluminum, and the second being planar clusters such as Al₄O₄, Al₅O₃, Al …

Characterization Of Polymers Containing Ferrocene And Imidazole With Density Functional Theory, Eric Mullins

Electronic Theses & Dissertations

Electrochemical and UV-Vis studies on these polymers in the presence of aqueous solutions containing metal ions have revealed significant modifications in the electrochemical properties and absorption spectra. These modifications in electrochemical properties could be attributed to the ability of the imidazole to coordinate with metal ions, increasing its electron deficiency and enhancing oxidization of the nearby ferrocene moiety if it is in close proximity with imidazole. However, the mechanism of interaction between the imidazole and metal ions, as well as the equilibrium geometry of the resulting polymer-metal ion complex is unknown.

In this thesis, density functional theory (DFT) was used …