In this work the electronic and structural properties of anatase
TiO2 (100) surface and gold adsorption have been investigated
by using the first-principles calculations based on density
functional theory (DFT). TiO2 is a wide band-gap material and
to this effects it finds numerous applications in technology such
as, cleaning of water, self-cleaning, coating, solar cells and so
on.
Primarily, the relation between the surface energy of the anatase
(100)-1x1 phase and the TiO2-layers is examined. After
an appropriate atomic layer has been chosen according to the
stationary state of the TiO2 slab, the adsorption behavior of
the Au atom and in the different combinations are searched for both
the surface and the surface which is supported by a single Au
atom/atoms. It has been observed that a single Au atom tends to
adsorb to the surface which has an impurity of Au atom or atoms.
Although, the high metal concentration on the surface have increased
the strength of the adsorption, it is indicated that the system
gains a metallic property which is believed to cause problems in the
applications. In addition, the gold clusters of the dimer (Au2)
and the trimer (Au3) have been adsorbed on the surface and
their behavior on the surface is investigate. It is observed that
the interaction between Au atoms in the atomic cluster each other is
stronger than that of gold clusters and the surface.
| Identifer | oai:union.ndltd.org:METU/oai:etd.lib.metu.edu.tr:http://etd.lib.metu.edu.tr/upload/3/12610962/index.pdf |
| Date | 01 September 2009 |
| Creators | Vural, Kivilcim Basak |
| Contributors | Ellialtioglu, Sinasi |
| Publisher | METU |
| Source Sets | Middle East Technical Univ. |
| Language | English |
| Detected Language | English |
| Type | M.S. Thesis |
| Format | text/pdf |
| Rights | Access forbidden for 1 year |
Page generated in 0.0017 seconds