The structure and magnetism of graphone

TL;DR

This paper investigates the structural stability and magnetic properties of graphone, revealing that rectangular hydrogen adsorption is most stable and that graphone exhibits antiferromagnetism.

Contribution

The study demonstrates that the rectangular adsorption geometry is the most stable form of graphone and clarifies its antiferromagnetic nature, correcting previous assumptions about trigonal adsorption.

Findings

Trigonal adsorption of hydrogen on graphene is unstable.

Rectangular adsorption is the most stable configuration.

Graphone exhibits antiferromagnetic properties.

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.