Fundamental properties of transition-metals-adsorbed graphene

Abstract

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy, atom-dominated band structure, adatom-induced free carrier density as well as energy gap, spin-density distributions, spatial charge distribution, and atom-, orbital- and spin-projected density-of-states (DOS). The magnetic configurations are clearly identified from the total magnetic moments, spin-split energy bands, spin-density distributions and spin-decomposed DOS. Moreover, the single- or multi-orbital hybridizations in T-C, T-T, and C-C bonds can be accurately deduced from the careful analyses of the above-mentioned physical quantities. They are responsible for the optimal geometric structure, the unusual electronic properties, as well as the diverse magnetic properties. All the doped systems are metals except for the low-concentration Ni-doped ones with semiconducting behavior. In contrast, ferromagnetism is exhibited in various Fe/Co-concentrations but only under high Ni-concentrations. Our theoretical predictions are compared with available experimental data, and potential applications are also discussed.

37 pages, 7 figures

References in corpus (8)

• The electronic properties of graphene
• Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study
• Graphene Spintronics
• Scanning Tunneling Spectroscopy of Graphene on Graphite
• A lithium-ion battery based on a graphene nanoflakes ink anode and a lithium iron phosphate cathode
• Quantum Anomalous Hall Effect in Graphene Proximity Coupled to an Antiferromagnetic Insulator
• Adatoms and clusters of 3d transition metals on graphene: Electronic and magnetic configurations
• The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene