Issue 17, 2021

Understanding the magnetization blocking mechanism in N23−-radical-bridged dilanthanide single-molecule magnets

Abstract

Herein, we report a theoretical investigation of the electronic structure and magnetic properties in [(Cp2Me4HLn(THF))2(μ-N2˙)] and [(Cp2Me4HLn)2(μ-N2˙)] (THF = tetrahydrofuran, CpMe4H = tetramethylcyclopentadienyl, Ln = Tb, Dy) complexes [as reported in Demir et al., Nat. Commun., 8, 1–9, 2144 (2017)]. By ab initio methods, their magnetic blocking behaviors are successfully characterized allowing elucidation of the origin of the two blocking barriers observed experimentally. In addition, a detailed analysis of exchange wave functions explains why the blocking barrier of the Tb complexes is roughly twice as large as that of the Dy analogues, a fact which appears to be a general trend exhibited in this family of compounds.

Graphical abstract: Understanding the magnetization blocking mechanism in N23−-radical-bridged dilanthanide single-molecule magnets

Supplementary files

Article information

Article type
Paper
Submitted
31 Jan 2021
Accepted
08 Apr 2021
First published
09 Apr 2021

Phys. Chem. Chem. Phys., 2021,23, 10303-10310

Understanding the magnetization blocking mechanism in N23−-radical-bridged dilanthanide single-molecule magnets

G. T. Nguyen and L. Ungur, Phys. Chem. Chem. Phys., 2021, 23, 10303 DOI: 10.1039/D1CP00452B

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