Stable antiferromagnetic graphone

TL;DR

This paper uses density functional theory to study the atomic and electronic structures of graphone with hydrogen and fluorine adatoms, revealing fluorine's role in stabilizing antiferromagnetism and inducing half-metallicity.

Contribution

It demonstrates that fluorine functionalization stabilizes antiferromagnetic ground states and introduces half-metallicity in graphone, advancing understanding of magnetic properties in functionalized graphene.

Findings

Fluorine functionalization stabilizes antiferromagnetic ground state.

Fluorine induces half-metallic ferromagnetic state.

Hydrogen does not enhance stability or magnetic switching.

Abstract

Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for functionalization not on enhance stability of compound but also provide switch of magnetic ground state from ferro- to antiferromagnetic. Half-metallic ferromagnetic state in fluorine based graphone is also discussed.