Abstract
The adsorption properties of Fe atoms on strongly-correlated NiO(001) surfaces with surface O vacancies (Fs centers) were studied by using density functional theory combined with on-site Coulomb repulsion U. The adsorption of Fe on the Fs center of NiO(001) is 0.57 eV more stable than that on the regular surface O sites of NiO(001). This demonstrates the significant role of the Fs centers in the adsorption of Fe atoms and the subsequent growth of Fe clusters on NiO(001) surfaces. This is in sharp contrast with the behavior observed for Fe atoms adsorbed on MgO(001) with Fs centers, where the surface O vacancies do not play a role as nucleation sites for the growth of Fe clusters due to the blind nature of Fe atoms to O vacancies. An analysis of the electronic properties and charge rearrangement for adsorption of the Fe atoms on defect-free and O-defective NiO(001) was performed. The charge states of the Fe atoms on strongly-correlated NiO(001) exhibit features different from those of the Fe atoms on MgO(001).
| Original language | English |
|---|---|
| Pages (from-to) | 1798-1803 |
| Number of pages | 6 |
| Journal | Journal of the Korean Physical Society |
| Volume | 67 |
| Issue number | 10 |
| DOIs | |
| State | Published - 1 Nov 2015 |
Keywords
- Ab-inito calculations
- Adsorption
- Fe
- NiO(001)
- O vacancy