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
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页数:6
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