2018/01/05 by Duy Khanh Nguyen, Ngoc Thanh Thuy Tran, Nguyen, Duy Khanh +5
Materials Science · Physics and Astronomy · Chemistry · #Graphene research and applications #Quantum and electron transport phenomena #Nanomaterials for catalytic reactions
paper · pdf · doi:10.48550/arxiv.1801.01662
The dramatic changes in electronic and magnetic properties are investigated\nusing the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene\nnanoribbons. The rich and unique features are clearly revealed in the\nadatom-dominated band structures, p-type doping, spin arrangement/magnetic\nmoment, spatial charge distribution, and orbital- and spin-projected density of\nstates. Halogen adsorptions can create the non-magnetic, ferromagnetic or\nanti-ferromagnetic metals, being mainly determined by concentrations and edge\nstructures. The number of holes per unit cell increases with the adatom\nconcentrations. Furthermore, magnetism becomes nonmagnetic when the adatom\nconcentration is beyond 60 % adsorption. There are many low-lying\nspin-dependent van Hove singularities. The diversified properties are\nattributed to the significant X-C bonds, the strong X-X bonds, and the adatom-\nand edge-carbon-induced spin states.\n