Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866916384786612224 |
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| author | Mariano, Lorenzo A. Nguyen, Vu Ha Anh Briganti, Valerio Lunghi, Alessandro |
| author_facet | Mariano, Lorenzo A. Nguyen, Vu Ha Anh Briganti, Valerio Lunghi, Alessandro |
| contents | Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of Cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of about 15000 novel complexes of Co(II) and fully characterize them with multi-reference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_04418 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study Mariano, Lorenzo A. Nguyen, Vu Ha Anh Briganti, Valerio Lunghi, Alessandro Chemical Physics Materials Science Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of Cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of about 15000 novel complexes of Co(II) and fully characterize them with multi-reference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes. |
| title | Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2409.04418 |