金属有机框架约束抑制自旋声子弛豫和提高镝镝单离子磁体的稳定性：一个理论视角

IF 2 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

European Journal of Inorganic Chemistry Pub Date : 2025-08-23 DOI:10.1002/ejic.202500299

Garima Bangar, Reshma Jose, Rajanikanta Rana, Gopalan Rajaraman

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引用次数: 0

摘要

详细的从头算CASSCF计算以及对金属有机框架（MOF）中封装的[(Cp*)Dy(CpiPr5)]+分子的周期性密度泛函理论研究表明，MOF封装为这些脆弱的分子提供了稳定性，保持了Ueff（磁化逆转势垒高度）值的完整性。最重要的是，这种封装抑制了降低阻塞温度的关键振动，为新一代基于sim卡的设备提供了迄今为止未知的策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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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来源期刊

European Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

4.30

自引率

4.30%

发文量

419

审稿时长

1.3 months

期刊介绍： The European Journal of Inorganic Chemistry (2019 ISI Impact Factor: 2.529) publishes Full Papers, Communications, and Minireviews from the entire spectrum of inorganic, organometallic, bioinorganic, and solid-state chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. The following journals have been merged to form the two leading journals, European Journal of Inorganic Chemistry and European Journal of Organic Chemistry: Chemische Berichte Bulletin des Sociétés Chimiques Belges Bulletin de la Société Chimique de France Gazzetta Chimica Italiana Recueil des Travaux Chimiques des Pays-Bas Anales de Química Chimika Chronika Revista Portuguesa de Química ACH—Models in Chemistry Polish Journal of Chemistry The European Journal of Inorganic Chemistry continues to keep you up-to-date with important inorganic chemistry research results.