Adsorption of Water Molecule in Graphene/MoS₂ Heterostructure with Vacancy Defects in Mo Sites

Table 2

Total magnetic moment (µ_T) due to up-spin and down-spin state of electrons in the orbitals of C, Mo, S, O, and H atoms in PDOS of system-I, system-IIa, system-IIb, and system-IIc.

µ by up-spin and down-spin in ↓	System-IIc (µB/cell)	System-IIb (µB/cell)	System-IIa (µB/cell)	System-I (µB/cell)
2s of C	0.01	0.00	0.00	0.00
2p of C	0.02	0.03	0.03	0.00
4p of Mo	0.00	−0.02	−0.03	0.00
4d of Mo	0.04	−0.75	−0.75	0.00
5s of Mo	0.01	−0.02	−0.02	0.00
3s of S	0.02	−0.03	−0.04	0.00
3p of S	0.07	−1.72	−1.70	0.00
2s of O	0.00	0.00	0.00	0.00
2p of O	0.00	0.00	0.00	0.00
1s of H	0.00	0.00	0.00	0.00
µT (µB/cell)	+0.17	−2.51	−2.51	0.00