Relaxation time enhancement by magnetic dilution in single-molecule magnets: An ab initio study

被引:20
作者
Llanos, Leonel [1 ]
Aravena, Daniel [1 ]
机构
[1] Univ Santiago Chile, Dept Quim Mat, Fac Quim & Biol, Casilla 40,Correo 33, Santiago, Chile
关键词
Single molecule magnets; Magnetic relaxation; Quantum tunneling; Ab initio calculations; ION MAGNET; BASIS-SETS; DYSPROSIUM(III); ANISOTROPY; COMPLEXES; DESIGN;
D O I
10.1016/j.jmmm.2019.165456
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Magnetic dilution is an effective strategy to enhance demagnetization times of Single-Molecule Magnets (SMMs). In this approach, a magnetic complex is co-crystallized with a diamagnetic analog to increase the distance between neighbor magnetic centers, diminishing the contribution of spin-spin dipolar interactions to demagnetization. In this article, we present an ab initio procedure to predict tunneling relaxation times (tau(QT)) for magnetically diluted Single-Molecule Magnets. From a benchmark set of 18 mononuclear Ln(III) ions, it is concluded that the effect of magnetic dilution shows the same profile and a similar magnitude for all studied systems. For strongly diluted samples (i.e. 1% concentration), the model predicts and enhancement of around 4 orders of magnitude in tau(QT). Typical dilution proportions of 1:10 or 1:20 are associated by a ca. 100-fold increase in relaxation time. Variations in relaxation time were analyzed for three cases where experimental information for one dilution ratio is available. Furthermore, tau(QT) at several magnetic ion concentrations were predicted for [Er(W5O18)(2)](9-) and compared with literature data. In both cases, the agreement between experiment and theory was satisfactory, finding a general quadratic dependence on relaxation time enhancement upon magnetic dilution.
引用
收藏
页数:6
相关论文
共 50 条
  • [31] Pure Trinuclear 4f Single-Molecule Magnets: Synthesis, Structures, Magnetism and Ab Initio Investigation
    Guo, Fu-Sheng
    Liu, Jun-Liang
    Leng, Ji-Dong
    Meng, Zhao-Sha
    Lin, Zhuo-Jia
    Tong, Ming-Liang
    Gao, Song
    Ungur, Liviu
    Chibotaru, Liviu F.
    CHEMISTRY-A EUROPEAN JOURNAL, 2011, 17 (08) : 2458 - 2466
  • [32] A hundredfold enhancement of relaxation times among Er(<sc>iii</sc>) single-molecule magnets with comparable energy barriers
    Chen, Qi-Wei
    Ding, You-Song
    Xue, Tianjiao
    Zhu, Xiao-Fei
    Zheng, Zhiping
    INORGANIC CHEMISTRY FRONTIERS, 2023, 10 (21) : 6236 - 6244
  • [33] Role of Ab Initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets
    Gupta, Tulika
    Singh, Mukesh Kumar
    Rajaraman, Gopalan
    ORGANOMETALLIC MAGNETS, 2019, 64 : 281 - 354
  • [34] Optimization of Magnetic Relaxation and Isotopic Enrichment in Dimeric DyIII Single-Molecule Magnets
    Huang, Gang
    Yi, Xiaohui
    Jung, Julie
    Guillou, Olivier
    Cador, Olivier
    Pointillart, Fabrice
    Le Guennic, Boris
    Bernot, Kevin
    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2018, (3-4) : 326 - 332
  • [35] Development of Single-Molecule Magnets†
    Shao, Dong
    Wang, Xin-Yi
    CHINESE JOURNAL OF CHEMISTRY, 2020, 38 (09) : 1005 - 1018
  • [36] High performance single-molecule magnets, Orbach or Raman relaxation suppression?
    Castro-Alvarez, Alejandro
    Gil, Yolimar
    Llanos, Leonel
    Aravena, Daniel
    INORGANIC CHEMISTRY FRONTIERS, 2020, 7 (13): : 2478 - 2486
  • [37] Shining New Light on Multifunctional Lanthanide Single-Molecule Magnets
    Marin, Riccardo
    Brunet, Gabriel
    Murugesu, Muralee
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60 (04) : 1728 - 1746
  • [38] Organolanthanide Single-Molecule Magnets with Heterocyclic Ligands
    Wang, Yidian
    Luo, Qian-Cheng
    Zheng, Yan-Zhen
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2024, 63 (38)
  • [39] Recent Developments in Lanthanide Single-Molecule Magnets
    Lu, Jingjing
    Guo, Mei
    Tang, Jinkui
    CHEMISTRY-AN ASIAN JOURNAL, 2017, 12 (21) : 2772 - 2779
  • [40] Thermostability and photoluminescence of Dy(III) single-molecule magnets under a magnetic field
    Bi, Ye
    Chen, Cheng
    Zhao, Yi-Fang
    Zhang, Yi-Quan
    Jiang, Shang-Da
    Wang, Bing-Wu
    Han, Jun-Bo
    Sun, Jun-Liang
    Bian, Zu-Qiang
    Wang, Zhe-Ming
    Gao, Song
    CHEMICAL SCIENCE, 2016, 7 (08) : 5020 - 5031