Inorganic Chemistry, Vol.48, No.22, 10486-10488, 2009
On the Origin of Magnetic Anisotropy in Cyanide-Bridged Co9M6 (M = Mo-V or W-V) Systems: A DFT Study
Our calculations show that the substitution of metal ions using Co-II is not the main reason that (CO9M6)-M-II (M = Mo-V or W-V) exhibits single-molecule-magnet behavior, whereas the unsymmetrical distribution of three CH3OH ligands surrounding each Co-II is the main one.