Theoretical Study Of Electronic Properties Of The Cu(001) Surface Under Conditions Of High Coverage Oxidation

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.