First-principle study of metal-organic frameworks of the 4d and 5d transition metal series with phthalocyanine and tetracyanobenzene. (June 2019)

• Record Type: Journal Article
• Authors: Mabrouk, Manel; Hayn, Roland; Chaabane, Rafik Ben
• Is Part Of: Superlattices and microstructures. Volume 130(2019)
• Page Start: 122
• Page End: 126
• Publication Date: 2019-06
• Subjects: Density functional theory -- Solid state physics -- Spintronics -- Electronic structure -- Magnetism; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2019.04.016
• Languages: English
• ISSNs: 0749-6036

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 4 d and 5 d 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. Highlights: Electronic and magnetic properties of TM-TCNB and TM-Pc networks with TM from the 4d and 5d series are performed. The half-metallic ferromagnetic Ru-Pc material has a high exchange energy in the order of 153.5 meV. The Re-TCNB system has a ferromagnetic ground state and an exchange energy around of 75 meV. These remarkable systems may be good candidates for spintronics.