Abstract
Optimization of graphene-metal contact materials with excellent performance has motivated extensively studies of metal-graphene interactions. Metal/Graphene/Metal (M/Gra/M) complexes can be fabricated by intercalating foreign elements into interface between graphene and its substrate. As a result, intercalation has been proved to be the most efficient method to modify electronic property of graphene. By using density functional theory (DFT) calculations combined with quasi-atomic minimal basis orbitals (QUAMBOs) method, we systematically study interaction and electronic property of M/Gra/M sandwich complexes. Charge transfer and bond order analyses based on QUAMBOs approaches show that interaction between transition metal adatoms and graphene is much stronger than interaction between simple metal adatoms and graphene. Our calculated results suggest that magnetic moment is noticeable enhanced while electronic dipole moment is significantly reduced for M/Gra/M complexes. The increase of magnetic moment is mainly attributed to metal adatoms. Besides, the depletion of dipole moment is ascribed to anti-parallel electronic dipole moment in metal adatoms for high symmetry M/Gra/M sandwich complexes. We believe M/Gra/M sandwich structures can be of great interest for applications as spin transport and magnetic storage devices.
Published Version
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