"Ab initio" studium rozhraní Cu-Ce-O
| Thesis title in Czech: | "Ab initio" studium rozhraní Cu-Ce-O |
|---|---|
| Thesis title in English: | "Ab initio" study of Cu-Ce-O interface |
| Academic year of topic announcement: | 2008/2009 |
| Thesis type: | diploma thesis |
| Thesis language: | čeština |
| Department: | Department of Surface and Plasma Science (32-KFPP) |
| Supervisor: | prof. RNDr. Vladimír Matolín, DrSc. |
| Author: | hidden - assigned and confirmed by the Study Dept. |
| Date of registration: | 06.04.2009 |
| Date of assignment: | 06.04.2009 |
| Date and time of defence: | 16.09.2009 00:00 |
| Date of electronic submission: | 16.09.2009 |
| Date of proceeded defence: | 16.09.2009 |
| Opponents: | doc. RNDr. Zdeněk Chvoj, DrSc. |
| Advisors: | Dr. Stefano Fabris |
| Guidelines |
| 1. Seznámení se současným stavem problematiky a experimentálními výsledky studia systémů Cu-Ce-O metodou PES.
2. Studium teoretických základů metody DFT. 3. Studium struktury rozhraní CeO2(111)-Cu(111). |
| References |
| Principles of the Theory of Solids, J.M.Ziman, Cambridge UP 1972.
Solid State Physics, H. Ibach, H. Luth, Springer. |
| Preliminary scope of work |
| The structural and electronic properties of Cu-Ce-O mixed oxides will be studied by means of first-principles calculations based on the Density Functional Theory. The Kohn-Sham equations will be solved by using a plane-wave pseudo-potential approach while the geometry of the physical systems will be modeled with the periodic supercell method. In particular, we will consider the bonding of isolated Cu adatoms, slabs, and thin-films on model ceria surfaces, as well as the changes in electronic and structural properties due to interaction of ceria with Cu.
http://physics.mff.cuni.cz/kfpp/php/dipl-abs.php?id=590 |