Single-molecule magnets are regarded as potential candidates for applications in molecular electronics to further improve data storage capabilities. For the miniaturization of data storage to continue to evolve into transformative technologies, understanding and controlling magnetic anisotropy, a property displayed strongly by single-molecule magnets, at the level of a single metal ion is important. For complexes with trigonal symmetry in particular, it has been said that the magnetic anisotropy of said compound is strongly influenced by small structural distortions which lower trigonal symmetry and create an energy gap which makes it an inefficient single-molecule magnet. The transition metal based single-molecule magnets were studied including a trigonal bipyramidal Ni(II) complex and a trigonal bipyramidal Co(II) complex. Using ab initio methods to calculate crystal field energy splitting for various trigonal compounds, it is shown that unwanted magnetic relaxation is intrinsic to molecules with even perfect trigonal symmetry. These results demonstrate the amplitude of the physical requirements for designing efficient single-molecule magnets on the basis of transition metals and their possible further outcomes.

Exploring the origin of magnetic relaxation in transition metal-based single-molecule magnets

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