Chemical Physics Letters, Vol.623, 60-67, 2015
Electronic and magnetic properties of AGNRs with different edge configurations of 558 grain boundary
In this paper, finite length 558 grain boundaries (GBs) with different edge configurations are introduced in armchair graphene nanoribbons (AGNRs). By using first-principles calculations, the variations of electronic and magnetic properties with two adjustable parameters W(ribbons widths) and N-z (the distances between neighboring 558 GBs) are investigated for each group. The impurity states introduced by 558 GB have a dominating effect on AGNRs. Different transitions of the electronic and magnetic phases with W and N-z occur for different groups. Furthermore, a ferromagnetic ordering between the two zigzag chains of 558 GB appears for the ferromagnetic systems. (C) 2015 Elsevier B.V. All rights reserved.