▎ 摘　　要

The structural and electronic properties of Fe-n and Ni-n (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 sigma bonds. Large charge redistribution of Fen compared to Ni-n lead to stronger interaction in Fe-n@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. (C) 2013 Elsevier B.V. All rights reserved.