Figure 3
Change in magnetic moments of Ni atoms in the first layer (averaged over moments in the respective coordination shells) between FeP/graphene/Ni with different types of defects as indicated and graphene/Ni without FeP and any defect in the graphene layer (moment indicated as m0).
The coordination shells are chosen around the defect centers above which the molecules are adsorbed. The first coordination shell includes the nearest neighbor atoms in a hexagonal cell (of Ni (111) surface). 2nd coordination shell consists of next nearest neighbors and so on. Atoms in the unit cell are considered only. An average moment in the respective coordination shell is shown. The shells are indicated in the x-axis label. Also, the optimized structure (side) of graphene with a SW defect on Ni is shown with an area zoomed around SW site. In the zoomed area, both graphene lattice with SW center (5577) and first layer of Ni surface are shown.
