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A systematic study of LiFe2Cln (n = 4–6) clusters, based on gradient corrected density functional theory (DFT), shows that the electron contributed by Li can transform antiferromagnetic Fe2Cln (n = 4 and 6) clusters into ferromagnetic clusters. In Fe2Cl6 (Fe2Cl4) cluster, the Fe atoms in +3 (+2) oxidation states are aligned antiferromagnetically, consistent with the super-exchange model. The extra electron from Li atom creates a charge disproportionation in the LiFe2Cl6 (LiFe2Cl4) cluster that mediates the double-exchange interaction between the Fe atoms. Antiferromagnetic to ferromagnetic transition can also be induced by hole doping as seen to be the case with Fe2Cl5 which has a ferromagnetic ground state. Simultaneous electron and hole doping is also seen to impact on the magnetic properties of LiFe2Cl5 which can be viewed as (Fe2Cl4+LiCl). While Fe2Cl4 is antiferromagnetic and LiCl is nonmagnetic, the ground state of LiFe2Cl5 is ferromagnetic. We also analyzed the results with on-site Coulomb interact...

LiFe2Cln (n = 4–6) clusters: Double-exchange mediated molecular magnets