{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/10179"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/10179","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Muscenti, Thomas Michael"],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Chemical Engineering","degree_department":"Chemical Engineering","school":null,"contributors":[],"advisors":[],"committee_chairs":["Cox, David F."],"committee_members":["Oyama, Shigeo Ted","Gibbs, Gerald V."],"year":2011,"date_issued":"2011-08-06","date_published":"2011-08-06","updated_at":"2026-07-24T05:56:05Z","subjects":["hydrogen fluoride","adsorption","electron pair","stishovite","surface"],"languages":[],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-10172004-162718"],"render_values":[{"text":"etd-10172004-162718","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10919/10179","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.committeechair","label":"Committee Chair","values":["Cox, David F."]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Oyama, Shigeo Ted","Gibbs, Gerald V."]},{"key":"dc:contributor.department","label":"Department","values":["Chemical Engineering"]},{"key":"dc:creator","label":"Author","values":["Muscenti, Thomas Michael"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2011-08-06T16:08:09Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2011-08-06T16:08:09Z","2007-11-04"]},{"key":"dc:date.issued","label":"Date","values":["2011-08-06"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemical Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["hydrogen fluoride","adsorption","electron pair","stishovite","surface"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-10172004-162718"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/10179"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["ETD"]},{"key":"dc:title","label":"Title","values":["Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties"]}]}],"canonical_facts":{"dc:contributor.committeechair":["Cox, David F."],"dc:contributor.committeemember":["Oyama, Shigeo Ted","Gibbs, Gerald V."],"dc:contributor.department":["Chemical Engineering"],"dc:creator":["Muscenti, Thomas Michael"],"dc:date.accessioned":["2011-08-06T16:08:09Z"],"dc:date.available":["2011-08-06T16:08:09Z","2007-11-04"],"dc:date.issued":["2011-08-06"],"dc:description.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."],"dc:description.degree":["Master of Science"],"dc:format.medium":["ETD"],"dc:identifier.other":["etd-10172004-162718"],"dc:identifier.uri":["http://hdl.handle.net/10919/10179"],"dc:publisher":["Virginia Tech"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:subject":["hydrogen fluoride","adsorption","electron pair","stishovite","surface"],"dc:title":["Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties"],"dc:type":["Thesis"],"thesis:degree_discipline":["Chemical Engineering"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-24T05:56:05Z"}