A giant spin molecule with ninety-six parallel unpaired electrons

Lei Qin; Hao-Lan Zhang; Yuan-Qi Zhai; Hiroyuki Nojiri; Christian Schröder; Yan-Zhen Zheng

doi:10.1016/j.isci.2021.102350

A giant spin molecule with ninety-six parallel unpaired electrons

iScience. 2021 Mar 24;24(4):102350. doi: 10.1016/j.isci.2021.102350. eCollection 2021 Apr 23.

Authors

Lei Qin¹, Hao-Lan Zhang¹, Yuan-Qi Zhai¹, Hiroyuki Nojiri², Christian Schröder^{3

4}, Yan-Zhen Zheng¹

Affiliations

¹ 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.
² Institute of Materials Research (IMR), Tohoku University, Katahira, Sendai 980-8577, Japan.
³ Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, D-33619 Bielefeld, Germany.
⁴ Faculty of Physics, Bielefeld University, D-33615 Bielefeld, Germany.

Abstract

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 {Cr₁₀RE₁₈} leads to 96 parallel electrons, forming a ground spin state S _T 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 $J_{i j}$ 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.

Keywords: Chemistry; Inorganic Chemistry; Magnetism; Molecular Inorganic Chemistry.