First-principles study on electronic and magnetic properties of twisted graphene nanoribbon and Möbius strips

The geometric, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene Möbius strips (GMS) are systematically investigated with the first-principles calculations based on the density functional theory. All the structures of ZGNRs and GMS are optimized, and their structural stabilities are examined. The molecular energy levels and the spin polarized density of states of ZGNRs are also calculated. It is found that the atomic bonding energies of the twisted ZGNRs decrease quadratically with the increase of the twisted angle, and the gaps between the lowest unoccupied molecular orbital and the highest occupied molecular orbital are varied with the twisted angle. The spin densities of ZGNRs and GMS reveal that the ground states with antiferromagnetic edges persist during the twisting, and the spin flip at some positions of the zigzag edges of GMS can be observed.