论文标题
MG@C60中光激发毫克电子的超快转移和瞬态夹层
Ultrafast transfer and transient entrapment of photoexcited Mg electron in Mg@C60
论文作者
论文摘要
通过非成型分子动力学模拟，在Mg初始局部光激发后，在Endofullerene mg@C60中研究了电子松弛。为了确保可靠性，使用了两种方法：i）一种独立的粒子方法，具有对基态的DFT描述和ii）HF基态，对激发态动力学具有多体效应。两种方法都表现出相似的松弛时间，导致超快衰减，并在飞秒数十亿秒内从Mg到C60的电荷转移。方法（i）进一步引起了转移的电子的稳健瞬态陷阱，该陷阱可以延迟电子孔重组。结果应激励实验，通过在溶液中或作为薄膜中的气相中的两光子瞬态吸收光谱探测这些超快过程。
Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two methods are used: i) an independent particle approach with a DFT description of the ground state and ii) HF ground state with many-body effects for the excited state dynamics. Both methods exhibit similar relaxation times leading to an ultrafast decay and charge transfer from Mg to C60 within tens of femtoseconds. Method (i) further elicits a robust transient-trap of the transferred electron that can delay the electron-hole recombination. Results shall motivate experiments to probe these ultrafast processes by two-photon transient absorption spectroscopy in gas phase, in solution, or as thin films.
