Analysis of the electrostatics in Dy-III single-molecule magnets: the case study of Dy(Murex)(3)

作者:Jung J; Yi X; Huang G; Calvez G; Daiguebonne C; Guillou O; Cador O; Caneschi A; Roisnel T; Le Guennic B; Bernot K
来源:Dalton Transactions, 2015, 44(41): 18270-18275.
DOI:10.1039/c5dt03345d

摘要

A Dy-III-based single-molecule magnet is reported. Ab initio calculations highlight that molecular symmetry plays a predominant role over site symmetry in determining the shape and orientation of Dy-III magnetic anisotropy. Moreover the dipolar component of the electrostatic potential created by the surrounding ligands is shown to be the driving force of its magnetic behaviour.

  • 出版日期2015