Abstract
The structure and spin-resolved electronic states of a graphene-adsorbed Fe/Ni(1 1 1) surface are investigated and compared with a graphene/Ni(1 1 1) surface using first-principles calculations. Nine possible geometries are studied with Fe and C atoms at different sites with respect to the topmost Ni atoms. Geometries with one C atom located on top of an Fe atom (C1) and one at a hollow (fcc or hcp) site (C2) are the most energetically favourable. The electronic states of graphene are significantly modified by the interaction with the Fe/Ni(1 1 1) surface. The dominant pi states of the C2 atom are drastically shifted towards the Fermi level and become highly positive-spin-polarized due to the corresponding spin-down states located above the Fermi level. The level shift is very small for the spin-up pi states of the C1 atom but obvious for the spin-down states due to spin splitting induced by Fe atoms, resulting in a negative spin polarization at shallow levels and a positive one at deeper levels. The adsorption of graphene on Fe/Ni(1 1 1) is stronger than that on the clean Ni(1 1 1) surface.
Original language | English |
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Article number | 385002 |
Pages (from-to) | - |
Number of pages | 5 |
Journal | Journal of Physics D: Applied Physics |
Volume | 43 |
Issue number | 38 |
DOIs | |
Publication status | Published - 29 Sept 2010 |
Keywords
- GENERALIZED GRADIENT APPROXIMATION
- TOTAL-ENERGY CALCULATIONS
- AUGMENTED-WAVE METHOD
- GRAPHITE MONOLAYER
- CARBON-FILMS
- BASIS-SET
- NI(111)
- INTERCALATION
- PT(111)
- LAYERS