Electronic Stucture of Elemental Boron
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Boron has complex structures in its crystalline forms that lead to a variety of properties. The primary phases of elemental boron are Î±-B12, t-B50, Î³-B28, and Î²-B106 and are the focus of this thesis. As a preliminary step to elucidate the properties of these phases, ab initio calculations have been performed to obtain the electronic structure and optical properties of the system from a fundamental quantum mechanical point of view. Also calculated are the Xray Absorption Near Edge Structure (XANES) spectra which can provide information about the relationship between atomic structure and electronic structure. The calculated XANES spectra of Î±-B12 agrees with experimental data in terms of peak position and peak height. Based on the success of the Î±-B12 calculation, XANES spectra of t-B50, Î³-B28, and Î²-B106 are predicted. In addition, these XANES spectra are grouped according to the similar geometrical features that are present in their atomic structures and analyzed.
Table of Contents
Abstract -- Approval Page -- Illustrations -- Tables -- Acknowledgments -- Introduction -- Crystal Structures -- Results and Analysis -- Summary and Future Work -- References -- Vita.