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Updated: Jun 20, 2025
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal
Menglin Xie1,2, Shangjie Ma2, Weiqi Li1
1School of Physics, Harbin Institute of Technology, Harbin 150001, China.
Abstract:
We present a first-principles study of the structural, electronic, and magnetic properties of TM(PAH)0/+ (TM = Fe, Co, Ni; PAH = C10H8, C16H10, C24H12, C32H14) complexes and explore the laser-induced spin dynamics as well as their stability with respect to various laser parameters. For each complex, the most stable configuration shows that the TM atom prefers to adsorb at the hollow site of the carbon ring with a slight deviation from the center. The electronic structure and spin localization of the complexes are found to be largely affected by the TM type. Driven by various laser pulses, spin-crossover scenarios are achieved in all structures, while spin-transfer between TM and PAH is achieved in Ni(C10H8), Ni(C16H10), and Ni(C24H12). The influence of the laser energy and chirp on the dynamics is also investigated, providing important information regarding the stability and sensitivity of the dynamical process. All results are believed to reveal the physics nature of the TM-PAH systems, to guide the experimental realization of their ultrafast spin dynamics and thus to promote their applications in future spintronics.
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