Dey Sourav, Rajaraman Gopalan
Department of Chemistry. Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India.
Dalton Trans. 2020 Nov 3;49(42):14781-14785. doi: 10.1039/d0dt03129a.
Although ab initio CASSCF calculations yield a good numerical estimate of barrier height for magnetisation reversal for mononuclear Dy(iii) SIMs, obtaining a reliable value for higher nuclearity clusters such as {Dy2} are challenging. By analysing ab initio computed data of thirty-one different {Dy2} SMMs, we propose a model equation that relates the calculated barrier heights to the experimental values and offers a viable way to predict the barrier heights in {Dy2} SMMs.
尽管从头算CASSCF计算能够很好地数值估计单核Dy(iii)单分子磁体磁化反转的势垒高度，但对于诸如{Dy2}等更高核数的簇合物，获得可靠的值仍具有挑战性。通过分析三十一种不同{Dy2}单分子磁体的从头算计算数据，我们提出了一个模型方程，该方程将计算出的势垒高度与实验值相关联，并提供了一种预测{Dy2}单分子磁体势垒高度的可行方法。
