We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the α.-Al 2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films