4.8 Article

In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 24, 页码 7678-7683

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02982

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资金

  1. European Union [ERC-CoG DECRESIM 647301, COST 15128]
  2. Spanish MICIU [PGC2018-099568-B-I00, MAT2017-89993-R, CTQ2017-89528-P]
  3. Spanish MICIU (Unidad de Excelencia Maria de Maeztu) [MDM-2015-0538]
  4. Generalitat Valenciana [PROMETEO/2019/066, SEJI/2018/035]
  5. European Feder funds [PGC2018-099568-B400]
  6. MICIU [RyC-2017-23500]
  7. U.S. National Science Foundation through a CAREER Award [CHE-1654547]

向作者/读者索取更多资源

Molecular nanomagnets hold great promise for spintronics and quantum technologies, provided that their spin memory can be preserved above liquid-nitrogen temperatures. In the past few years, the magnetic hysteresis records observed for two related dysprosocenium-type complexes have highlighted the potential of molecular engineering to decouple vibrational excitations from spin states and thereby enhance magnetic memory. Herein, we study the spin-vibrational coupling in [(Cp-iPr5)Dy-(Cp*)](+) (Cp-iPr5 = pentaisopropylcyclopentadienyl, Cp* = pentamethylcyclopentadienyl), which currently holds the hysteresis record (80 K), by means of a computationally affordable methodology that combines first-principles electronic structure calculations with a phenomenological ligand field model. Our analysis is in good agreement with the previously reported state-of-the-art ab initio calculations, with the advantage of drastically reducing the computation time. We then apply the proposed methodology to three alternative dysprosocenium-type complexes, extracting physical insights that demonstrate the usefulness of this strategy to efficiently engineer and screen magnetic molecules with the potential of retaining spin information at higher temperatures.

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