Atomic chemisorption on graphene with Stone–Thrower–Wales defects

Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone–Thrower–Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of ∼0.683–2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at the bridge site between two C atoms with the N atom breaking the underneath C–C bond in the STW defect. Changes of atomic, electronic and magnetic structures associated with the atomic chemisorption on STW defects in graphene are discussed.