2013/08/23 by Sheng-Ying Yue, Shengying Yue, Qing‐Bo Yan +8
Materials Science · Physics and Astronomy · #2D Materials and Applications #Antiferromagnetism #Boron and Carbon Nanomaterials Research #Composite material #Condensed matter physics #Density functional theory #Density of states #Geometry #Graphene #Graphene nanoribbons #Graphene research and applications #Materials science #Nanotechnology #Physics #Quantum mechanics #STRIPS #Spin (aerodynamics) #Zigzag #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.carbon.2014.01.023
published as Carbon, 71, 150-158 (2014) · 22 pages,6 figures
arxiv created 2013/08/23 · openalex publication_date 2014/01/24 · arxiv updated 2016/03/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.