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

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.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemical Engineering

Department dc:contributor.department

Chemical Engineering

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2011

Author dc:creator

• Muscenti, Thomas Michael

Chair dc:contributor.committeechair

• Cox, David F.

Committee members dc:contributor.committeemember

• Oyama, Shigeo Ted
• Gibbs, Gerald V.

• hydrogen fluoride
• adsorption
• electron pair
• stishovite
• surface

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

etd-10172004-162718

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/10179