Chemical Physics Letters, Vol.518, 104-108, 2011
Exploration of magnetism in armchair graphene nanoribbons with radical groups
Magnetism of armchair graphene nanoribbons attached with O, CH(2), or NH radical groups are investigated within the framework of density functional theory. A variety of interesting band structures of semi-metals, spin gapless semiconductors, and semiconductors are obtained. Among the three radical groups considered, CH(2) can induce the strongest magnetism with 2 mu(B) magnetic moment per group. The magnetism is found to come from the unsaturated states on the C atoms at the edges and in the radical groups. No spin polarization is triggered in the ribbons with NH radicals. Our study provides a possible way to carry out d(0) magnetism in armchair graphene nanoribbons. (C) 2011 Elsevier B.V. All rights reserved.