DFT calculation of the intermolecular exchange interaction in the magnetic Mn${}_4$ dimer

Abstract

The dimeric form of the single-molecule magnet [Mn${}_4$O${}_3$Cl${}_4$(O${}_2$CEt)${}_3$(py)${}_3$]${}_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to substantial antiferromagnetic exchange interaction between different monomers. The intermolecular exchange interaction, electronic structure and magnetic properties of this molecular magnet are calculated using density-functional theory within generalized-gradient approximation. Calculations are in good agreement with experiment.

4 pages