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Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain

  • Paweł SzarekEmail author
  • Wojciech Wegner
  • Wojciech Grochala
Original Paper

Abstract

Theoretical calculations for the first tri-iron-based extended metal atom chain (EMAC) molecule are reported. The studied triple-high-spin (S = 6) complex exhibits ferromagnetic ordering (according to Ising and spin-projection approximations), which renders it unique among all previously prepared and theoretically calculated EMAC compounds. This ordering originates from the prevailing ferromagnetic nearest-neighbor interactions, while the magnetic superexchange between terminal Fe2+ sites is weaker and antiferromagnetic. Calculations indicate that this linear chain system based on a tri-iron core shows potential for the development of spin-frustrated behavior, which could be achieved through rational modification of the equatorial and axial ligands.

Graphical abstract

Effect of d(z2) orbital occupancy on central Fe(II) on spin orientations on termianal Fe(II) ions in extended metal atom chain

Keywords

Exchange interaction Magnetic coupling constant Trimetallic complex EMAC Spin projection Molecular magnet 

Supplementary material

894_2016_2928_MOESM1_ESM.pdf (201 kb)
ESM 1 (PDF 201 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Paweł Szarek
    • 1
    Email author
  • Wojciech Wegner
    • 1
    • 2
  • Wojciech Grochala
    • 1
  1. 1.Centre of New TechnologiesUniversity of WarsawWarsawPoland
  2. 2.College of Inter-Faculty Individual Studies in Mathematics and Natural SciencesUniversity of WarsawWarsawPoland

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