Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties

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dc.contributor.authorMuscenti, Thomas Michaelen
dc.contributor.committeechairCox, David F.en
dc.contributor.committeememberOyama, Shigeo Teden
dc.contributor.committeememberGibbs, Gerald V.en
dc.contributor.departmentChemical Engineeringen
dc.date.accessioned2011-08-06T16:08:09Zen
dc.date.adate2004-11-04en
dc.date.available2011-08-06T16:08:09Zen
dc.date.issued2011-08-06en
dc.date.rdate2007-11-04en
dc.date.sdate2004-10-17en
dc.description.abstractThe 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.en
dc.description.degreeMaster of Scienceen
dc.format.mediumETDen
dc.identifier.otheretd-10172004-162718en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-10172004-162718en
dc.identifier.urihttp://hdl.handle.net/10919/10179en
dc.publisherVirginia Techen
dc.relation.haspartETD.pdfen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjecthydrogen fluorideen
dc.subjectadsorptionen
dc.subjectelectron pairen
dc.subjectstishoviteen
dc.subjectsurfaceen
dc.titleDensity Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Propertiesen
dc.typeThesisen
thesis.degree.disciplineChemical Engineeringen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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