On the Origin of Magnetic Anisotropy in Cyanide-Bridged Co9M6 (M = Mov or Wv) Systems: A DFT Study
作者： Yi-Quan Zhang , Cheng-Lin Luo
DOI: 10.1021/IC9014527
关键词: Computational chemistry 、 Crystallography 、 Chemistry 、 Metal ions in aqueous solution 、 Magnetic anisotropy 、 Cyanide
摘要: Our calculations show that the substitution of metal ions using CoII is not main reason CoII9M6 (M = MoV or WV) exhibits single-molecule-magnet behavior, whereas unsymmetrical distribution three CH3OH ligands surrounding each one.
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