Abstract
First-principles calculations have been used to investigate electronic and magnetic properties of zigzag graphene nanoribbon (ZGNR) with side-attached CH2 groups. The CH2 suppressed the magnetic states of pristine ZGNR within 12Å. As the relative amount of CH2 decreases, the ZGNR with CH2 pairs located at each edge experiences a transition from a nonmagnetic state to an anti-ferromagnetic one. The energy gap opens in the nonmagnetic state. When only systems with a CH2 attached at one edge, they exhibit ferromagnetic or ferrimagnetic states depend on number of CH2. The CH2 group saturates both σ and π bonds of ZGNR, and thus opens the band-gap of ZGNRs and enhances the stability of the ZGNRs. Therefore, the ZGNR provide a wide range of possible electronic and magnetic properties based on the same ribbon structure but different sites and numbers of CH2 groups.
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