Electronic and magnetic properties of zigzag graphene nanoribbon with one edge saturated

We investigated the energetic stability, electronic, and magnetic properties of the zigzag graphene nanoribbons with one edge saturated by two hydrogen atoms, the other edge saturated by one hydrogen atom by using density-functional theory (DFT). The energy of the ferromagnetic semiconductor state is the lowest state for these nanoribbons. The energy difference between the antiferromagnetic states and the ferromagnetic states varies inversely with the nanoribbon width. Both the band gaps and the magnetic moments in the zigzag graphene nanoribbons with one edge saturated are larger than those of zigzag graphene nanoribbons. (C) 2010 American Institute of Physics. [doi:10.1063/1.3402762]