Chemical functionalization of graphene by H adsorption on Stone-Thrower-Wales defects

Using first-principles calculations, we investigate the adsorption of H atoms on a graphene substrate with Stone–Thrower–Wales (STW) defects. Energetically, H atoms are preferred to adsorb onto the defect sites. The presences of a rotated C–C bond (a STW defect) with the H atom adsorption in graphene quench spin and band gap, while H atoms adsorption on the top of C atoms adjacent two H adsorbed carbon atoms in the “rotated” bond show ferromagnetism and band gap. Electronic and magnetic structures associated with H atomic adsorptions on STW defects in graphene are discussed.