▎ 摘　　要

The results of a first-principles study based on density functional theory on the interaction of Melamine molecule with both defected and defect free graphene nanoribbons(GNRs) are reported. The calculated results show that Melamine molecules are rather strongly bound to the surface of both defect and defect free GNRs; it can also be found that Melamine molecules prefer to be adsorbed on Si-doped GNR. The geometry and band structures of the configurations show that the GNR with Si-dopant very different from other configurations, which is in accordance with the Mulliken analyses. It is predicted that the theoretical results may be valuable to the design of GNR-based nanometer devices. (C) 2010 Elsevier B.V. All rights reserved.