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Magnetic Anisotropy in Divalent Lanthanide Compounds.

Weibing Zhang1, Almas Muhtadi1, Naoya Iwahara1,2

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Angewandte Chemie (International Ed. in English)
|April 28, 2020
PubMed
Summary

Divalent lanthanides show potential as single-molecule magnets, rivaling trivalent counterparts. Calculations reveal a [DyO] complex on h-BN could achieve record-high magnetic blocking barriers.

Keywords:
ab initio calculationsdivalent chargelanthanidesmagnetization blocking barrier

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Trivalent lanthanide complexes are known single-molecule magnet (SMM) candidates due to strong magnetic anisotropy.
  • Current SMMs face limitations in performance and stability, necessitating exploration of new materials.

Purpose of the Study:

  • To investigate the magnetic properties of divalent lanthanide complexes, specifically [LnO] (Ln = Tb, Dy, Ho).
  • To explore the potential of divalent lanthanides as efficient single-molecule magnets.
  • To computationally assess the magnetic anisotropy and blocking barriers of these complexes, particularly when supported on hexagonal boron nitride (h-BN).

Main Methods:

  • High-level ab initio calculations were employed to model the electronic structure and magnetic properties of [LnO] complexes.
  • Density Functional Theory (DFT) was utilized to compute magnetic anisotropy energies and calculate magnetization blocking barriers.

Main Results:

  • Divalent lanthanide complexes, such as [LnO], exhibit strong magnetic anisotropy comparable to trivalent analogues.
  • A [DyO] complex deposited on a hexagonal boron nitride (h-BN) surface demonstrated a predicted multilevel magnetization blocking barrier exceeding 3000 K.
  • These findings suggest a significant advancement in the potential performance of single-molecule magnets.

Conclusions:

  • Divalent lanthanides represent a promising new class of materials for developing high-performance single-molecule magnets.
  • The [DyO]/h-BN system shows exceptional potential for achieving unprecedented magnetic stability and blocking barriers.
  • This research opens new avenues for designing next-generation molecular magnetic materials.