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Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d 2 -Metallocenes.

Sakshi NainRishu KhuranaMd Ehesan Ali
Published in: The journal of physical chemistry. A (2022)
Single-molecule magnets are gaining attention in recent years with the growing focus on achieving higher barriers of magnetization reversal. Metallocenes, owing to their unique sandwiched structure, assure themselves as plausible molecular systems for the development of novel single-molecule magnets (SMMs). Here in this work, we have explicitly investigated metallocenes of first-row transition elements, along with their one-electron-oxidized (cationic) and -reduced (anionic) analogues, for their magnetic anisotropies by adopting multireference ab initio calculations. Herein, we report a high magnetic anisotropy for 3d 2 systems among all 3d-metallocenes.
Keyphrases
  • single molecule
  • atomic force microscopy
  • molecularly imprinted
  • living cells
  • density functional theory
  • molecular docking
  • big data
  • high resolution
  • mass spectrometry
  • electron microscopy