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https://doi.org/10.1039/d1cp00452b
Title: | Understanding the magnetization blocking mechanism in N-2(3-)-radical-bridged dilanthanide single-molecule magnets | Authors: | Nguyen, Giang T Ungur, Liviu |
Keywords: | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics |
Issue Date: | 9-Apr-2021 | Publisher: | ROYAL SOC CHEMISTRY | Citation: | Nguyen, Giang T, Ungur, Liviu (2021-04-09). Understanding the magnetization blocking mechanism in N-2(3-)-radical-bridged dilanthanide single-molecule magnets. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 (17) : 10303-10310. ScholarBank@NUS Repository. https://doi.org/10.1039/d1cp00452b | 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. | Source Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | URI: | https://scholarbank.nus.edu.sg/handle/10635/228898 | ISSN: | 14639076 14639084 |
DOI: | 10.1039/d1cp00452b |
Appears in Collections: | Elements Staff Publications |
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Nguyen_PCCP_2021_DATA.zip | Supporting information | 1.01 MB | ZIP | OPEN | Published | View/Download |
Nguyen_PCCP_2021.pdf | Published version | 2.72 MB | Adobe PDF | CLOSED | Published | |
Nguyen_PCCP_2021_ESI.pdf | Supporting information | 2.67 MB | Adobe PDF | OPEN | Published | View/Download |
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