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

<div>Band structures of Fe@BTV complex. (a) Optimized 5 × 5 graphene supercell with b-trivacancy trapping Fe. (b) Optimized 6 × 6 graphene supercell with b-trivacancy trapping Fe.</div>

Journal of Nanomaterials

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Figure 4

Figure 4: First-Principle Study on the Interaction between Fe and Trivacancy in Graphene 