| 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.
|
| Files |
| Filename |
Size |
Approximate Download Time
(Hours:Minutes:Seconds)
|
| 28.8 Modem |
56K Modem |
ISDN (64 Kb) |
ISDN (128 Kb) |
Higher-speed Access |
| |
ETD.pdf |
1.07 Mb |
00:04:58 |
00:02:33 |
00:02:14 |
00:01:07 |
00:00:05 |
|
