Probing the origin of magnetic anisotropy in a dinuclear {Mn IIICuII} single-molecule magnet: The role of exchange anisotropy

Saurabh Kumar Singh, Gopalan Rajaraman

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28 Scopus citations

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. Zero-field splitting: This study answers the question of whether single-ion anisotropy is always important in the design of single-molecule magnets (SMMs). Ab initio CASSCF studies unfold the role of exchange anisotropy in controlling the effective energy barrier (U eff) of SMMs.

Original languageEnglish (US)
Pages (from-to)5214-5218
Number of pages5
JournalChemistry - A European Journal
Volume20
Issue number18
DOIs
StatePublished - Apr 25 2014

Keywords

  • Bailar twist
  • Jahn-Teller distortion
  • exchange anisotropy
  • magnetic properties
  • zero-field splitting

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