Electronic and magnetic properties of twisted graphene nanoribbon and Möbius strips: first-principles calculations
arXiv:1308.5024 · doi:10.1016/j.carbon.2014.01.023
Abstract
The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene Möbius strips (GMS) are systematically investigated using first-principles density functional calculations. The structures of ZGNRs and GMS are optimized, and their stabilities are examined. The molecular energy levels and the spin polarized density of states are calculated. It is found that for twisted ZGNRs, the atomic bonding energy decreases quadratically with the increase of the twisted angle, and the HOMO-LUMO gap are varying in a sine-like behavior with the twisted angle. The calculated spin densities reveal that the ZGNRs and GMS have antiferromagnetic ground states, which persist during the twisting. The spin flips on the zigzag edges of GMS are observed at some positions.
22 pages,6 figures
References in corpus (12)
- Electric Field Effect in Atomically Thin Carbon Films
- Two Dimensional Atomic Crystals
- The structure of suspended graphene sheets
- Half-Metallic Graphene Nanoribbons
- The unique chemical reactivity of a graphene nanoribbon's zigzag edge
- Estimation of Young's Modulus of Graphene by Raman Spectroscopy
- Young's modulus of Graphene: a molecular dynamics study
- Elastic Bending Modulus of Monolayer Graphene
- Mobility in Graphene Double Gate Field Effect Transistors
- Magnetic Graphene Nanohole Superlattices
- Möbius and twisted graphene nanoribbons: stability, geometry and electronic properties
- Spin states of zigzag-edged Mobius graphene nanoribbons from first principles