Quenching of local magnetic moment in oxygen adsorbed graphene nanoribbons

Veiga, R. G. A.; Miwa, R. H.; Srivastava, G. P.
May 2008
Journal of Chemical Physics;5/28/2008, Vol. 128 Issue 20, p201101
Academic Journal
The electronic and magnetic properties of oxidized zigzag and armchair graphene nanoribbons, with hydrogen passivated edges, have been investigated from ab initio pseudopotential calculations within the density functional scheme. The oxygen molecule in its triplet state is adsorbed most stably at the edge of a zigzag nanoribbon. The Stoner metallic behavior of the ferromagnetic nanoribbons and the Slater insulating (ground state) behavior of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. The formation of a spin-paired C–O bond drastically reduces the local atomic magnetic moment of carbon at the edge of the ferromagnetic zigzag ribbon.


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