Theoretical study on the interaction of pristine, defective and strained graphene with Fen and Nin (n = 13, 38, 55) clusters

The structural and electronic properties of Fen and Nin (n = 13, 38, 55) clusters interacting with pristine, defective and strained graphene are investigated by means of self-consistent charge density-functional tight binding (SCC-DFTB) method. The cluster size dependence, defect influence, and strain effect are discussed. We found that the defects play an important role in stabilizing metal clusters by forming metal–carbon σ bonds. Large charge redistribution of Fen compared to Nin lead to stronger interaction in Fen@graphene. The results suggested that tuning the morphological level of the substrate defect and cluster size could affect the catalytic activity of the metal cluster.