Electronic Stucture of Elemental Boron

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Electronic Stucture of Elemental Boron

Please use this identifier to cite or link to this item: http://hdl.handle.net/10355/9345

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Title: Electronic Stucture of Elemental Boron
Author: Wang, Liaoyuan
Keywords: Density Functional Theory (DFT), Density of States (DOS), Elemental Boron, Orthoganalized Linear Combination of Atomic Orbitals (OLCAO), X-ray Absorption Near Edge Structure (XANES)
Date: 2010-12-15
2010
Publisher: University of Missouri--Kansas City
Abstract: Boron has complex structures in its crystalline forms that lead to a variety of properties. The primary phases of elemental boron are α-B12, t-B50, γ-B28, and β-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 α-B12 agrees with experimental data in terms of peak position and peak height. Based on the success of the α-B12 calculation, XANES spectra of t-B50, γ-B28, and β-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.
URI: http://hdl.handle.net/10355/9345

This item appears in the following Collection(s)

  • 2010 Freely Available Theses (UMKC) [30]
    This collection contains theses submitted electronically to the School of Graduate Studies by masters degree candidates at the University of Missouri-Kansas City in 2010. The items in this collection are theses that are available to the general public.
  • Physics Electronic Theses and Dissertations (UMKC) [21]
    The items in this collection are the scholarly output of UMKC graduate students.

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