Difference in spin structure of magnetic metal-organic frameworks between cluster model and periodic system

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 con...

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Bibliographic Details
Published in:Chemistry letters 2024-12, Vol.53 (12)
Main Authors: Amamizu, Naoka, Tada, Kohei, Kishi, Ryohei, Kosaka, Wataru, Miyasaka, Hitoshi, Kitagawa, Yasutaka
Format: Article
Language:English
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Summary: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.
ISSN:0366-7022
1348-0715
DOI:10.1093/chemle/upae230