Intrinsic magnetism of graphdiyne

Graphdiyne (GDY) was prepared by a cross-coupling reaction and its magnetic properties were studied. The results show that the as-prepared GDY is spin-half paramagnetism. GDY shows the increase in the spin density by annealing, and antiferromagnetism appears after annealing at 600 degrees C. The density functional calculations show that (i) the hydroxyl groups on the chain of GDY sheet are the major magnetic sources, and (ii) these hydroxyl groups have the high barrier energy of 1.73 eV for migrating from the ring site to chain site, which can prevent the hydroxyl groups' clustering and may favor the antiferromagnetism in the annealed GDY. Published by AIP Publishing.