Graduation Semester and Year
2009
Language
English
Document Type
Thesis
Degree Name
Master of Science in Physics
Department
Physics
First Advisor
Nail Fazleev
Abstract
The study of adsorption of oxygen on transition metal surface is important for the understanding of oxidation, heterogeneous catalysis, and metal corrosion. The structures formed on oxidized transition metal surfaces vary from simple adlayers of chemisorbed oxygen to more complex structures which result from the diffusion of oxygen into sub-surface regions. In this thesis, an textit{ab-initio} investigation of stability and associated physical and electronic properties of different adsorption phases of oxygen on Cu(001) as well as of the clean Cu surfaces using density functional theory in the generalized gradient approximation, is presented. All surface geometries are fully optimized. Results of calculation include the changes in electron work function, interlayer spacing, difference electron density and density of states as a function of oxygen coverage. Furthermore, the chemistry of metal-adsorbate bonding is studied with primary interest being paid to high coverage oxygen adsorption.
Disciplines
Physical Sciences and Mathematics | Physics
License
This work is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 4.0 International License.
Recommended Citation
Maddox, Willie Burton, "Theoretical Study Of Electronic Properties Of The Cu(001) Surface Under Conditions Of High Coverage Oxidation" (2009). Physics Theses. 15.
https://mavmatrix.uta.edu/physics_theses/15
Comments
Degree granted by The University of Texas at Arlington