| About this Abstract |
| Meeting |
Materials Science & Technology 2011
|
| Symposium
|
Interfaces, Grain Boundaries and Surfaces from Atomistic and Macroscopic Approaches -- Fundamental and Engineering Issues
|
| Presentation Title |
Au/TiO2 Interfacial Reconstruction Stability from Ab Initio |
| Author(s) |
Dallas R Trinkle, Min Yu |
| On-Site Speaker (Planned) |
Dallas R Trinkle |
| Abstract Scope |
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO<sub>2</sub>(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO<sub>2</sub>TiO<sub>2</sub>(110) surface, as observed in experiments. For each epitaxy, we consider several different interfaces: Au(111)//TiO<sub>2</sub>(110) and Au(100)//TiO<sub>2</sub>(110), with and without bridging oxygen, Au(111) on 1×2 added-row TiO<sub>2</sub>(110) reconstruction, and Au(111) on a new 1×2 TiO reconstruction. The density functional theory energy density method computes the energy changes on each of the atoms while forming the interface, and evaluates the work of adhesion to determine the equilibrium interfacial structure. The new results showcase an unusual change in chemistry that is possible in an interface: additional reduction of the TiO<sub>2</sub>(110) surface combined with mixing in the layer. |
| Proceedings Inclusion? |
Definite: A CD-only volume |