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Abstract
The formation energy, geometry, magnetic properties and electronic structure of metal adatoms (Cu and Pt) on graphene have been studied using first-principles method based on density-functional theory with the generalized gradient approximation. It is found that the bridge site is the most stable adsorption site of metal adatom on graphene, and the adatoms caused the distortion of graphene layer. The formation energy of Pt adsorption on graphene is larger than that of Cu on graphene. An isolated Pt atom appears to be usually magnetic, however, its magnetic behavior vanishes when it is absorbed on graphene. The spin-resolved density of states of C atoms in graphene are symmetric exhibiting no magnetism. In contrast, the Cu-graphene exhibits magnetic behaviors, and the Cu adatom induces magnetism on the C atoms in the graphene. The magnetic properties of graphene can be tuned by the different metal atoms adsorption.
Acknowledgments
This work has been supported by the National Natural Science Foundation of China (NSFC) under Grant No. 60476047, Henan Science and Technology Innovation Talent Support Program (2008HASTIT030), and the Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 104200510014).