Exploring the ground and excited states structure of rare-earth-based molecular magnets
Anas Santria(大阪大学 理学研究科)

Rare-earth-based complexes wit aromatic ligands exhibit intriguing ground and excited states with various magnetic anisotropies. This study focuses on dysprosium-based molecular magnets and their electronic structure. The behaviour of a single moleculae magnet with profound magnetic anisotropy is explored, revealing the coupling of orbital angular momentum from phthalocyaninato ligands with the total angular momentum derived from 4f electronic system. Computational methods involving geometry optimization and electronic structure calculations are employed, utilizing tools such as Avogadro, Gaussian 16, and OpenMolcas. Our findings so far indicate that the additional two occupied p orbitals and four unoccupied p orbitals to the active space in the calculations does not change the magnetic anisotropy at lowest substate in the ground state, serving as a fundamental basis for understanding the J–L interaction in the excited state. Overall, this research sheds light on the electronic structure of rare-earth-based molecular magnets, contributing valuable insights to the field.

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