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 yan 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements