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The structure and magnetism of graphone

Abstract

Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to explain how a trigonal adsorption geometry evolves into a rectangular adsorption geometry. We check the change of magnetism during the evolution of geometry by evaluating the spin polarization of the intermediate geometries. We prove and clarify that the rectangular adsorption of hydrogen atoms on graphene is the most stable geometry of graphone and graphone is actually antiferromagnetic.Comment: 11 pages, 4 figure

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