First-principles study on the structures and electronic properties of graphene-supported Nin (n = 1–6) clusters

The structural and electronic properties, such as adsorption energy, magnetic property, and charge-transferring process of Nin (n = 1–6) clusters interacting with pristine, strained and defective graphene were investigated by using the density functional theory calculations with the Perdew–Burke–Ernzerhof exchange-correlation energy functional. By introducing strain and defects, the stability of the cluster-graphene system was improved significantly. The magnetic moments increased monotonically for Nin clusters on pristine and strained graphene while exhibited an oscillating behaviour for defective graphene. On the other hand, more charges being transferred from Nin clusters to defective graphene were observed compared with pristine and strained graphene.