Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal adsorbed polycyclic-aromatic-hydrocarbon molecules

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,...

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Veröffentlicht in:	The Journal of chemical physics 2024-07, Vol.161 (4)
Hauptverfasser:	Xie, Menglin, Ma, Shangjie, Li, Weiqi, Song, Jie, Jiang, Yongyuan, Jing, Yuhang, Li, Chun, Lefkidis, Georgios, Hübner, Wolfgang, Jin, Wei
Format:	Artikel
Sprache:	eng
Schlagworte:	Dynamic structural analysis Electron spin Electronic structure First principles Iron Lasers Magnetic properties Nickel Polycyclic aromatic hydrocarbons Spin dynamics Spintronics Stability Transition metals
Online-Zugang:	Volltext
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