Understanding the magnetization blocking mechanism in N23−-radical-bridged dilanthanide single-molecule magnets
| Autor: | Liviu Ungur, Giang K. T. Nguyen |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
010405 organic chemistry Blocking (radio) Ab initio General Physics and Astronomy Electronic structure 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Crystallography Magnetization chemistry Magnet Molecule Physical and Theoretical Chemistry Wave function Tetrahydrofuran |
| Zdroj: | Physical Chemistry Chemical Physics. 23:10303-10310 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d1cp00452b |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|