title: Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu).
abstract: We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni). Various density functional theory (DFT) codes have been used to evaluate numerical and DFT related errors. We compare highly accurate all-electron implementations with the widely used plane wave approach. We present electronically and magnetically stable DUT-8(Ni) HS secondary building units (SBUs). In this work we show how to tune the magnetic and electronic properties of the original SBU only by changing the metal centers.
authors.affiliation: TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany. schwalbe@physik.tu-freiberg.de.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Schwalbe
authors.affiliation: Technische Universität Dresden, Theoretical Chemistry, Germany.
authors.forename: Kai
authors.initials: K
authors.lastname: Trepte
authors.affiliation: Technische Universität Dresden, Theoretical Chemistry, Germany.
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert
authors.affiliation: TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany. schwalbe@physik.tu-freiberg.de.
authors.forename: Jens
authors.initials: J
authors.lastname: Kortus