Qin Lei, Zhang Hao-Lan, Zhai Yuan-Qi, Nojiri Hiroyuki, Schröder Christian, Zheng Yan-Zhen
Frontier Institute of Science and Technology (FIST), Xi'an Jiaotong University Shenzhen Research Academy, State Key Laboratory for Mechanical Behavior of Materials, MOE Key Laboratory for Nonequilibrium Synthesis of Condensed Matter, Xi'an Key Laboratory of Sustainable Energy and Materials Chemistry, School of Chemistry and School of Physics, Xi'an Jiaotong University, Xi'an 710054, China.
Institute of Materials Research (IMR), Tohoku University, Katahira, Sendai 980-8577, Japan.
iScience. 2021 Mar 24;24(4):102350. doi: 10.1016/j.isci.2021.102350. eCollection 2021 Apr 23.
Unpaired electrons which are essential for organic radicals and magnetic materials are hardly to align parallel, especially upon the increasing of spin numbers. Here, we show that the antiferromagnetic interaction in the largest Cr(III)-RE (rare earth) cluster {CrRE} leads to 96 parallel electrons, forming a ground spin state of 48 for RE = Gd. This is so far the third largest ground spin state achieved in one molecule. Moreover, by using the classical Monte Carlo simulation, the exchange coupling constants can be determined. Spin dynamics simulation reveals that the strong Zeeman effects of 18 Gd(III) ions stabilize the ground ferrimagnetic state and hinder the magnetization reversals of these spins. In addition, the dysprosium(III) analog is an exchange-biasing single-molecule magnet. We believe that the ferrimagnetic approach and analytical protocol established in this work can be applied generally in constructing and analyzing giant spin molecules
对于有机自由基和磁性材料至关重要的未成对电子很难平行排列，尤其是随着自旋数目的增加。在此，我们表明，最大的Cr(III)-RE（稀土）簇{CrRE}中的反铁磁相互作用导致96个平行电子，当RE = Gd时形成基态自旋为48的状态。这是目前在单个分子中实现的第三大基态自旋状态。此外，通过使用经典蒙特卡罗模拟，可以确定交换耦合常数。自旋动力学模拟表明，18个Gd(III)离子的强塞曼效应稳定了基态亚铁磁状态并阻碍了这些自旋的磁化反转。此外，镝(III)类似物是一种交换偏置单分子磁体。我们相信，这项工作中建立的亚铁磁方法和分析协议可以普遍应用于构建和分析巨自旋分子
