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This is a In Vitro Study study.

August 23, 2025

Suppressing Spin–Phonon Relaxation and Enhancing Stability of Dysprosocenium Single‐Ion Magnets via Metal‐Organic Framework Confinement: A Theoretical Perspective

GBGarima BangarIndian Institute of Technology Bombay RJReshma JoseIndian Institute of Technology Bombay RRRajanikanta RanaIndian Institute of Technology Bombay

Key Points

Encapsulation in metal-organic frameworks enhances the stability of dysprosocenium single-ion magnets, reducing vulnerability.
CASSCF calculations indicate that MOF confinement preserves effective barrier height for magnetization reversal in the material.
This study employed periodic density functional theory to explore the implications of spin-phonon interactions in magnet behavior.
These findings may enable new developments in single-ion magnet-based devices, highlighting a unique pathway for advancements.

Abstract

Detailed ab initio CASSCF calculations coupled with periodic density functional theory studies on (Cp*)Dy(Cp iPr5 ) + molecule encapsulated in a metal‐organic framework (MOF) revealed that MOF encapsulation offers stability to these fragile molecules, keeping intact the U eff (barrier height for magnetization reversal) values. Most importantly, this encapsulation suppresses the key vibrations responsible for reducing the blocking temperature, offering a hitherto unknown strategy for a new generation of SIM‐based devices.

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