BiMnPO5 with ferromagnetic Mn2+-(μ-O)2-Mn2+ units: a model for magnetic exchange in edge-linked Mn2+O6 octahedra.

Rukang K Li Ronald I Smith Colin Greaves

Published in: Chemical communications (Cambridge, England) (2021)

Magnetic interactions within Mn-(μ-O)2-Mn pairs are crucial to the function of some essential enzymes and catalysts, but their nature is unclear. Neutron diffraction reveals that similar units in BiMnPO5 show ferromagnetic coupling which has been rationalized by density functional theory modelling and calculations of magnetic exchange energies. The results are important to many solid state and biological systems.

Keyphrases

room temperature
density functional theory
transition metal
molecular dynamics
metal organic framework
solid state
molecularly imprinted
ionic liquid
molecular dynamics simulations
high resolution
simultaneous determination