Investigating the stability of icosahedral Ni13–xCux (x = 1–12) bimetallic nanoclusters supported on defective graphene: Insights from first-principles calculations

Density-functional theory calculations were carried out to investigate the structural and electronic properties of icosahedral monometallic M13 (M = Ni or Cu) and bimetallic Ni13–xCux (x = 1–12) nanoclusters, as well as their stabilities when they are adsorbed onto defective graphene. In order to investigate the properties of the mentioned nanoclusters, the spin multiplicity (SM), average bond lengths (ABL), and binding energy per atom (BE/A) were calculated. To study the stability of the Ni13–xCux (x = 1–12) bimetallic nanoclusters adsorbed on defective graphene, two ways (via Ni and via Cu) of interaction between the bimetallic nanoclusters and defective graphene were investigated. Evidence indicated that when the number of Cu atoms in the Ni13–xCux (x = 1–12) nanoclusters increased, so did the ABL, whereas BE/A tended to decrease. Moreover, the bimetallic nanocluster and defective graphene interaction via Ni is energetically favored over its counterpart via Cu. This difference may be attributed to the fact that there is a higher charge transfer between bimetallic nanocluster and defective graphene in the interaction via Ni than in the interaction via Cu. •The properties of icosahedral bimetallic Ni13–xCux (x = 1–12) nanoclusters were computed.•The stability of the bimetallic Ni13–xCux (x = 1–12) nanoclusters supported on defective graphene was investigated.•When the number of Cu atoms in the Ni13–xCux (x = 1–12) nanoclusters increased, BE/A tended to decrease.•The bimetallic nanocluster and defective graphene interaction via Ni is energetically favored than via Cu.•Defective graphene is a promising support material for the bimetallic Ni13–xCux (x = 1–12) nanoclusters.