Magnetic Polymer Chains of Transition Metal Atoms and Zwitterionic Quinone

Abstract

Ab initio calculations based on density functional theory (DFT) including an explicit treatment of the strong electron correlation in the d shell of the transition metal ions have been conducted using the spin-polarized generalized gradient approximation with Hubbard term U (SGGA+U) to investigate systematically the electronic and magnetic properties of a new material class representing one-dimensional transition metal zwitterionic quinone (TM-ZQ) polymers having many potential applications, especially in spintronics. The complete class of 3d transition metals (TMs) are investigated from Sc to Zn. Zn-ZQ is nonmagnetic, since it has a 3d10 configuration. All of the other TM-ZQ polymers are antiferromagnetic semiconductors with the exception of Mn-ZQ that is metallic for the ferromagnetic (FM) and the antiferromagnetic (AFM) spin arrangements and Sc-ZQ and Ti-ZQ which are FM semiconductors. All of these polymer chains have the potential to be produced by on-surface synthesis on metallic surfaces, as was recently shown for Fe-ZQ (Koudia, M.; et al. Nano Res. 2017, 10, 933–940).