Title page for ETD etd-10172004-162718


Type of Document Master's Thesis
Author Muscenti, Thomas Michael
URN etd-10172004-162718
Title Density Functional Theory Study of Rutile SiO2 Stishovite: An Electron Pair Description of Bulk and Surface Properties
Degree Master of Science
Department Chemical Engineering
Advisory Committee
Advisor Name Title
Cox, David F. Committee Chair
Gibbs, Gerald V. Committee Member
Oyama, Shigeo Ted Committee Member
Keywords
  • hydrogen fluoride
  • adsorption
  • electron pair
  • stishovite
  • surface
Date of Defense 2004-10-08
Availability unrestricted
Abstract
The bulk structure and the nonpolar, stoichiometric (110) surface of stishovite, rutile structure type SiO2, has been studied using a first principles, density functional method. The geometric and electronic structure, including the density of states, charge density, and electron localization function for both the bulk and the surface have been examined. The electron pair properties of both bulk and surface-layer atoms were found to be similar to molecular analogs. The analogs allowed for the description of surface electronic structure using simple molecular models. The adsorption of hydrogen fluoride was studied on the (110) surface. The geometry optimized and electronic structure have been found for various initial geometries. Relaxed structures of certain initial geometries give dissociated hydrogen fluoride upon geometry optimization.
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