Abstract
Abstract In the present work, the structural, electronic and magnetic properties of planar frameworks built of Tetracyanobenze (TCNB) and Phthalocyanine (Pc) with transition metals (TM) of the 4d and 5d series (TM = Mo, Ru, Rh, Pd, Ag, Cd, Re, Ir, Pt, and Hg) have been investigated by density functional theory (DFT) including Hubbard-like Coulomb correction terms. In that series, ferromagnetism has been found for Ru-Pc, Re-Pc, Mo-TCNB and Re-TCNB which all are also at least half-metallic with the exception of Mo-TCNB being insulating. The ferromagnetic state is very stable for Mo-TCNB, Re-TCNB, and especially Ru-Pc with an energy difference between ferromagnetic and antiferromagnetic spin arrangements surpassing 100 meV per magnetic ion for Ru-Pc. The prediction of ferromagnetic and half-metallic metal-organic frameworks provides new insight into Pc/TCNB-based nanostructures with potential applications in spintronics.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
