Electronic and Magnetic Properties of Graphene Möbius Strips: Density Functional Theory Approach

摘要

Electronic and magnetic properties of graphene Möbius strips with different widths are studied using density functional theory. It is shown that the multiplicity of the Möbius strip, the cohesive energy, and the band gap energy increase with increasing the width of Möbius strip. We show that the magnetic moment of Möbius strip decreases with increasing the curvature and strain. Then the effects of an external electric field applied in the direction of the Möbius strip axis are studied and it is found that the Möbius strip keeps its metallic surface (edge) states even in the presence of the electric field. For sufficiently high applied electric field, the spin-flipping can take place in the Möbius strip. In addition, in contrast with the graphene nanoribbons, the graphene Möbius strips show half-semiconducting properties when an external electric field is applied.