Hydroxylated graphyne and graphdiyne: First-principles study

Abstract First-principles calculations are performed to study the favorable geometries and corresponding electronic properties of hydroxyl functional group (–OH) decorated monolayer graphyne and graphdiyne (MGY and MGDY). The energetically favorable high coverage –OH decoration configuration shows ordered chiral-like structure on adjacent big triangle carbon rings and hexagon due to the stabilization of the hydrogen bonding between these groups. In contrast to the hydrogenated graphyne and graphdiyne, it is an unstable geometry when all carbon bonds are saturated to single bond. It is found that –OH can introduce magnetism in the systems but the magnetic properties can only survive at low –OH concentration. –OH pair forming hydrogen bond between two –OH groups are usually nonmagnetic due to the antiferromagnetic coupling between them.