Probing the Origin of Magnetic Anisotropy in a Dinuclear {MnIIICuII} Single‐Molecule Magnet: The Role of Exchange Anisotropy |
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| Authors: | Saurabh Kumar Singh Dr. Gopalan Rajaraman |
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| Affiliation: | Department of Chemistry, Indian Institute of Technology, Bombay, Mumbai 400076 (India) |
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| Abstract: | ![]()
Using ab initio calculations all the components of the magnetic anisotropy in a dinuclear [MnIIICuIICl(5‐Br‐sap)2(MeOH)] single‐molecule magnet (SMM) have been computed. These calculations reveal that apart from the single‐ion anisotropy, the exchange anisotropy also plays a crucial role in determining the sign as well as the magnitude of the cluster anisotropy. Developed magneto‐structural correlations suggest that a large ferromagnetic exchange can in fact reduce the ground‐state anisotropy, which is an integral component in the design of SMMs. |
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| Keywords: | Bailar twist exchange anisotropy Jahn– Teller distortion magnetic properties zero‐field splitting |
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