DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects

Table 2

Magnetic moment (μB/atom) for each Ni no equivalent atom in the slab and the OH atoms (COOH group) involves in the cis-3-hexenoic acid-surface interaction.

Atom	Magnetic moment (μB/atom)
	Isolated Ni	Ni-HA
Ni 1	0.643	0.701
Ni 2	0.639	0.654
Ni 3	0.610	0.602
Ni 4	0.652; 0.61	0.636
O	—	−0.003
H	—	−0.002

Ni 1: atom of the surface.
Ni 2: atom of the interface.
Ni 3: atom of the medium.
Ni 4: atom of the bulk.
Experimental [18].