1206.6166 (L. Feng et al.)

The structure and magnetism of graphone    [PDF]

L. Feng, W. X. Zhang

Graphone is half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms at first. However, we found the trigonal adsorption is metastable. 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 is the most stable geometry of graphone and graphone is actually antiferromagnetic.

View original: http://arxiv.org/abs/1206.6166