First-Principle Study on the Interaction between Fe and Trivacancy in Graphene

Table 1

Energetic and structural properties of Fe on the defect-free graphene and defective graphene with r-trivacancy and b-trivacancy. The properties listed include the size of graphene supercells s, types of the Fe-graphene complex t, the Fe-graphene distance d (Å), formation energy (eV) of trivacancy in graphene, adsorption energies (eV), bulk band gap (eV), and the magnetization of the adatom (). For comparison, the magnetization of the graphene with a trivacancy is included.

		(Å)	(eV)	(eV)	(eV)	()
5 × 5	Fe@RTV	0.00	—	−6.35	0.13	2.00
	Fe@BTV	1.24	—	−6.90	0.32	0.00
	Fe@G(H)	1.65	—	−1.04	0.08	2.00
	Fe@G(B)	2.23	—	−0.28	0.00	4.10
	Fe@G(T)	2.06	—	−0.27	0.00	4.10
	r-trivacancy	—	11.68		0.00	1.05
	b-trivacancy	—	14.86		0.00	1.66
6 × 6	Fe@RTV	0.00	—	−6.61	0.03	2.00
	Fe@BTV	1.38	—	−6.96	0.25	0.00
	Fe@G(H)	1.50	—	−1.13	0.07	2.00
	Fe@G(B)	2.20	—	−0.29	0.00	4.10
	Fe@G(T)	2.12	—	−0.28	0.00	4.10
	r-trivacancy	—	11.13		0.00	1.05
	b-trivacancy	—	14.27		0.00	1.66