Abstract
Abstract 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 (τ 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 τ 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, τ QT at several magnetic ion concentrations were predicted for [Er(W 5 O 18 ) 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.
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