Ultrafast transfer and transient entrapment of photoexcited Mg Electron in MgC60

• Verfasst von: Madjet, Mohamed El-Amine [VerfasserIn]
• Verfasst von: Ali, Esam [VerfasserIn]
• Verfasst von: Carignano, Marcelo [VerfasserIn]
• Verfasst von: Vendrell, Oriol [VerfasserIn]
• Verfasst von: Chakraborty, Himadri S. [VerfasserIn]
• Titel: Ultrafast transfer and transient entrapment of photoexcited Mg Electron in MgC60
• Verf.angabe: Mohamed El-Amine Madjet, Esam Ali, Marcelo Carignano, Oriol Vendrell, and Himadri S. Chakraborty
• E-Jahr: 2021
• Jahr: 5 May 2021
• Umfang: 7 S.
• Teil: volume:126
• Teil: year:2021
• Teil: number:18
• Teil: elocationid:183002
• Teil: pages:1-7
• Teil: extent:7
• Fussnoten: Im Titel ist die Zahl 60 tiefgestellt ; Gesehen am 04.08.2021
• Titel Quelle: Enthalten in: Physical review letters
• Ort Quelle: College Park, Md. : APS, 1958
• Jahr Quelle: 2021
• Band/Heft Quelle: 126(2021), 18, Artikel-ID 183002, Seite 1-7
• ISSN Quelle: 1079-7114
• DOI: doi:10.1103/PhysRevLett.126.183002
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1765437008

Abstract

Electron relaxation is studied in endofullerene Mg@C60 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 C60 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.