Nickel Dimers Adsorbed on Graphene: First-Principles Study

Abstract

The structural stabilities, electronic, and magnetic properties of Ni dimers adsorption on pure and single-vacancy graphene were studied using a first-principle method. It was found that structures of the Ni dimer adsorbed on single-vacancy graphene are more stable than those structures of the Ni dimer adsorbed on pure graphene. Total energy calculation results demonstrated that for Ni dimer adsorption on single-vacancy graphene and pure graphene, the most stable structure is PV2 where the Ni dimer is positioned perpendicular to the vacancy site and PH1 where Ni dimer standing perpendicular to hollow site. Furthermore, it indicated covalent bond was formed between Ni atoms and their nearest C atoms, suggestive of chemisorption. The structures where Ni dimer lay horizontal to the pure graphene layer (H(T1–T3), H(B1–B2), H(B1–B3)) showed strong magnetism, while the structures of dimer-adsorption structures on single-vacancy graphene do not exhibit magnetism. The electronic origin of magnetic states was located on Ni atoms, specifically the d orbit. The Ni dimer, positioned parallel to the graphene plane, offers the possibility for the formation of Ni atom chain or wire on graphene, which might have potential nanoelectronic applications.