Electron relaxation is studied in endofullerene $\mathrm{Mg}@{\mathrm{C}}_{60}$ after an initial localized photoexcitation in Mg by nonadiabatic molecular dynamics simulations. Two approaches to the electronic structure of the excited electronic states are used: (i) an independent particle approximation based on a density-functional theory description of molecular orbitals and (ii) a configuration-interaction description of the many-body effects. Both methods exhibit similar relaxation times, leading to an ultrafast decay and charge transfer from Mg to ${\mathrm{C}}_{60}$ within tens of femtoseconds. Method (i) further elicits a 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 or photoelectron spectroscopy in gas phase, in solution, or as thin films.

中文翻译：

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inMg @ C60中的光激发镁电子的超快转移和瞬态俘获

在电子富勒烯中研究电子弛豫 $镁@{\mathrm{C}}_{60}$通过非绝热分子动力学模拟初步对Mg进行了局部光激发。使用两种方法来激发电子态的电子结构：（i）基于分子轨道的密度泛函理论描述的独立粒子逼近，以及（ii）多体效应的构型相互作用描述。两种方法都具有相似的弛豫时间，从而导致超快衰减以及从Mg到Mg的电荷转移。${\mathrm{C}}_{60}$在数十飞秒内。方法（i）还引起转移电子的瞬态陷阱，该瞬态陷阱可以延迟电子-空穴复合。结果将激发实验，以气相，溶液或薄膜形式通过双光子瞬态吸收或光电子能谱探测这些超快过程。