Storing and releasing Mg by C12 carbon ring

• Verfasst von: Yang, Yi-Fan [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Storing and releasing Mg by C12 carbon ring
• Verf.angabe: Yi-Fan Yang, Lorenz S. Cederbaum
• E-Jahr: 2022
• Jahr: 19 March 2022
• Umfang: 6 S.
• Fussnoten: Im Text ist "12" tiefgestellt ; Gesehen am 22.06.2022
• Titel Quelle: Enthalten in: Chemical physics letters
• Ort Quelle: Amsterdam [u.a.] : Elsevier, 1967
• Jahr Quelle: 2022
• Band/Heft Quelle: 799(2022), Artikel-ID 139554, Seite 1-6
• DOI: doi:10.1016/j.cplett.2022.139554
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: Ab initio calculations
• Sach-SW: Carbon monocyclic ring
• Sach-SW: Donor-acceptor systems
• Sach-SW: Electron transfer
• Sach-SW: Guest atom
• K10plus-PPN: 1807439658

Abstract

Carbon allotropes accommodating guest atoms, like endohedral fullerenes, have been widely discussed in the literature owing to their potential applications. There is very little known on endocircular carbon rings containing guest atoms. We study a magnesium carbon ring system paying attention to the ground as well as to excited electronic states. As excited electronic states play a decisive role in applications, accurate state-of-the-art quantum chemistry methods are employed. Mg can donate up to two electrons to the carbon ring giving rise to a rich electronic structure in the various states which is analyzed and discussed. It is demonstrated how the varying charge on the guest Mg can be utilized to efficiently release the Mg from the carbon ring.