Two-dimensional magnetic metal-organic frameworks with the Shastry-Sutherland lattice.

ABSTRACT: Inspired by the successful synthesis of Fe/Cu-5,5'-bis(4-pyridyl)(2,2'-bipirimidine) (PBP), a family of two-dimensional (2D) metal-organic frameworks (MOFs) with the Shastry-Sutherland lattice, i.e., transition metal (TM)-PBP (TM = Cr, Mn, Fe, Co, Ni, Cu, Zn) has been systematically investigated by means of first-principles density functional theory calculations and Monte Carlo simulations. Mn-PBP is discovered to be the first ferromagnetic 2D MOF with the Shastry-Sutherland lattice and the Curie temperature is predicted to be about 105 K, while Fe-PBP, TM-PBP (TM = Cr, Co, Ni) and TM-PBP (TM = Cu, Zn) are found to be stripe-order antiferromagnetic, magnetic-dimerized and nonmagnetic, respectively. The electronic structure calculations reveal that TM-PBP MOFs are semiconductors with band g

SUBMITTER: Zhang LC 

PROVIDER: S-EPMC6988603 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature