First-principles calculations of zigzag-edge graphene nanostrips with different edge species

First-principles calculations have suggested that zigzag-edge graphene nanostrips terminated with hydrogen atoms have edge states which exhibit magnetic behavior. However, it is not clear that zigzag-edge graphene nanostrips terminated with other atoms or functional groups also show similar magnetic behavior. Our local-spin-density calculations suggest that some zigzag-edge nanostrips, including oxygen-terminated nanostrips, have no magnetic edges. One reason could be that there is charge transfer at the edges which effectively dopes the pi-orbital network, causing the spin polarization to collapse.