title: Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain.
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 Fe(2+) 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.
authors.affiliation: Centre of New Technologies, University of Warsaw, Warsaw, Poland. pawel.szarek@uw.edu.pl.
authors.forename: Paweł
authors.initials: P
authors.lastname: Szarek
authors.affiliation: Centre of New Technologies, University of Warsaw, Warsaw, Poland.|College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, Warsaw, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Wegner
authors.affiliation: Centre of New Technologies, University of Warsaw, Warsaw, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Grochala
keywords: EMAC; Exchange interaction; Magnetic coupling constant; Molecular magnet; Spin projection; Trimetallic complex