LAUSR

Abstract Based on the first-principles of density-functional theory (DFT), the effects of deposited C atoms on the geometric stability, electronic structure and magnetic property of metal embedded graphene (M-graphene, M = Pt, Ni and Al) systems are investigated. The metal dopants are stable enough at defective graphene due to the strong interaction between metal atoms and neighboring dangling bonds of carbon atoms. Besides, the deposited C atoms at active sites of M-graphene exhibit the different stability and the calculated diffusion barrier of C deposition is connected to the adsorption energy difference. The chemisorption of C atoms can effectively regulate the electronic structures and magnetic properties of M-graphene systems. Compared with the Pt- and Al-graphene, the interaction of C atom and O2 molecule on Ni-graphene has the relatively smaller energy barrier, while these energy barriers are not small enough to occur at room temperature. This result gives a reference for the further study on exploring new way to avoid the carbon deposition.