Difference in spin structure of magnetic metal-organic frameworks between cluster model and periodic system
Abstract We compare the calculated spin structures of magnetic metal-organic frameworks consisting of paddlewheel-type diruthenium complexes and tetracyano-p-quinodimethane derivatives using density functional theory calculations with Gaussian basis sets and DFT + U/plane-wave calculations under periodic conditions. The calculated results indicate that the asymmetricity of the spin density inside the [Ru2] unit disappears in the periodic systems. In addition, based on the partial spin density analysis, the electron conductivity would be switchable by changing the spin states of the metal-organic frameworks.
Authors
- Kohei Tada (ORCID: https://orcid.org/0000-0003-1150-8611)
- Wataru Kosaka (ORCID: https://orcid.org/0000-0002-2445-5099)
- Ryohei Kishi (ORCID: https://orcid.org/0000-0002-6005-7629)
- Hitoshi Miyasaka (ORCID: https://orcid.org/0000-0001-9897-0782)
- Yasutaka Kitagawa (ORCID: https://orcid.org/0000-0002-6583-7026)
- Naoka Amamizu
Institutions
- Tohoku University (JP)
- The University of Osaka (JP)
Publication Details
- Journal
- Chemistry Letters
- Published
- 2024-11-29
- DOI
- https://doi.org/10.1093/chemle/upae230
- Citations
- 1
- Primary Topic
- Magnetism in coordination complexes
- Type
- article
- Field-Weighted Citation Impact
- 0.12
Funders
- Kyushu University
- University of Tokyo
- Tohoku University
- Institute for Materials Research, Ohio State University
- Research Institute for Information Technology, Kyushu University