JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE) ›› 2021, Vol. 56 ›› Issue (10): 113-126.doi: 10.6040/j.issn.1671-9352.9.2021.013

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Bistable solvated dielectron in liquid methylamine: intriguing spin crossover dynamics and dielectron exchanges

BU Yuxiang1*, LUO Qi1,2   

  1. 1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong, China;
    2. Affiliated High School, Shandong University, Jinan 250199, Shandong, China
  • Online:2021-10-20 Published:2021-09-28

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Abstract: We present a detailed ab initio molecular dynamics simulation study on solvated dielectron in a type of commonly used liquid medium(liquid methylamine)and reveal unique structures and time evolution dynamics of two excess electrons. We particularly unravel intriguing spin crossover dynamics character of a solvated dielectron which features a bistable bipolaron. Our simulation results indicate that a dielectron in liquid methylamine prefers to accommodate into two independent cavities and evolves non-synchronously with steady dynamics in the singlet state or electron exchange dynamics in the triplet state. More interestingly, both trajectories reveal that the dynamic bipolaron exhibits bistability with frequent spin crossovers between the ferromagnetic and antiferromagnetic states in time evolution. This work presents the first detailed study on the dynamic spin crossover phenomenon of a bistable solvated dielectron in a commonly used liquid medium and provides novel insights into the magnetic liquids for promising applications.

Key words: solvated dielectron, bistable bipolaron, spin crossover dynamics, electron migration, ab initio molecular dynamics simulation

CLC Number: 

  • O641.12+1
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