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Exchange Coupling And Contribution Of Induced Orbital Angular Momentum Of Low-Spin Fe^3+ Ions To Magnetic Anisotropy In Cyanide-Bridged Fe2m2 Molecular Magnets: Spin-Polarized Density-Functional Calculations, Stephen Holmes, Kyungwha Park
Exchange Coupling And Contribution Of Induced Orbital Angular Momentum Of Low-Spin Fe^3+ Ions To Magnetic Anisotropy In Cyanide-Bridged Fe2m2 Molecular Magnets: Spin-Polarized Density-Functional Calculations, Stephen Holmes, Kyungwha Park
Stephen Holmes
Electronic structure and intramolecular exchange constants are calculated for three cyanide-bridged molecular magnets, Tp#1;FeIII#1;CN3MII#1;DMF4#4;2#1;OTf2 ·2DMF #1;MII=Mn,Co,Ni #1;abbreviated as Fe2Mn2, Fe2Co2, and Fe2Ni2 that have been recently synthesized, within a generalized-gradient approximation in spin-polarized density-functional theory #1;DFT. Here Tp#1;=C3#1;CH32HN2#4;3BH, OTf =O3SCF3, and DMF=HCON#1;CH32. Due to strong ligand fields present in the Tp#1;FeIII#1;CN3#4; − units, the Fe3+ ions exhibit a low ground-state spin of S=1/2. Our calculations show that the metal ions in the Fe2Mn2 molecule interact antiferromagnetically via cyanide ligands, while those in the Fe2Co2 and Fe2Ni2 molecule interact ferromagnetically. The calculations also suggest that the smallest gaps between the highest …