Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
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arXiv
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| Format: | Preprint |
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2026
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| author | Frangoulis, Lion Nguyen, Lorenzo A. Mariano. Vu Ha Anh Khatibi, Zahra Lunghi, Alessandro |
| author_facet | Frangoulis, Lion Nguyen, Lorenzo A. Mariano. Vu Ha Anh Khatibi, Zahra Lunghi, Alessandro |
| contents | The design of the coordination environment of magnetic ions is key to achieving properties such as large magnetic anisotropy and slow magnetic relaxation, but a systematic exploration of the relevant chemical space for these compounds is missing. Here, we automatically extract all entries of mononuclear Dy coordination complexes from crystallographic databases and use multireference ab initio methods to compute their magnetic anisotropy. In addition, we generate and simulate magnetic anisotropy for 25k new molecules with the general formula [Dy(H$_2$O)$_5$L$_2$]$^{n-}$ and pentagonal bipyramidal coordination geometry, a motif selected as very promising. While no molecule with record magnetic anisotropy is serendipitously identified in crystallography databases, molecules with crystal field splittings over 1600 cm$^{-1}$ are identified by systematically exploring new organic ligands. This corresponds to a ~100% increase of magnetic anisotropy over the reference compound, ~30% over any known pentagonal bipyramidal Dy complex, and approaching record values of pseudo bi-coordinated Dy ions. This study demonstrates that the fine-tuning of Dy's second coordination sphere by organic ligands design can significantly improve magnetic anisotropy and that automated computational screening is key to accelerating this chemically non-intuitive process. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_03019 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules Frangoulis, Lion Nguyen, Lorenzo A. Mariano. Vu Ha Anh Khatibi, Zahra Lunghi, Alessandro Materials Science Computational Physics The design of the coordination environment of magnetic ions is key to achieving properties such as large magnetic anisotropy and slow magnetic relaxation, but a systematic exploration of the relevant chemical space for these compounds is missing. Here, we automatically extract all entries of mononuclear Dy coordination complexes from crystallographic databases and use multireference ab initio methods to compute their magnetic anisotropy. In addition, we generate and simulate magnetic anisotropy for 25k new molecules with the general formula [Dy(H$_2$O)$_5$L$_2$]$^{n-}$ and pentagonal bipyramidal coordination geometry, a motif selected as very promising. While no molecule with record magnetic anisotropy is serendipitously identified in crystallography databases, molecules with crystal field splittings over 1600 cm$^{-1}$ are identified by systematically exploring new organic ligands. This corresponds to a ~100% increase of magnetic anisotropy over the reference compound, ~30% over any known pentagonal bipyramidal Dy complex, and approaching record values of pseudo bi-coordinated Dy ions. This study demonstrates that the fine-tuning of Dy's second coordination sphere by organic ligands design can significantly improve magnetic anisotropy and that automated computational screening is key to accelerating this chemically non-intuitive process. |
| title | Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2604.03019 |