Caged-electron states in endohedral Li fullerenes

• Verfasst von: Yang, Yi-Fan [VerfasserIn]
• Verfasst von: Gromov, Evgeniy [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Caged-electron states in endohedral Li fullerenes
• Verf.angabe: Yi-Fan Yang, Evgeniy V. Gromov, and Lorenz S. Cederbaum
• E-Jahr: 2019
• Jahr: November 22, 2019
• Umfang: 6 S.
• Fussnoten: Gesehen am 11.02.2020 ; Gesehen am 11.02.2020
• Titel Quelle: Enthalten in: The journal of physical chemistry letters
• Ort Quelle: Washington, DC : ACS, 2010
• Jahr Quelle: 2019
• Band/Heft Quelle: 10(2019), 24, Seite 7617-7622
• ISSN Quelle: 1948-7185
• DOI: doi:10.1021/acs.jpclett.9b02934
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1689778644

Abstract

ABSTRACT: By employing large-scale high-level EA-EOM-CCSD calculations, we have computed and analyzed the low-lying states of neutral Li@C60. Apart from one state, all statesare found to be charge-separated states of the type Li+@C60−.The new state is thefirst reported non-charge-separated statein endohedral alkali fullerenes. This caged-electron state isanalyzed in detail. Arguments are given that in larger highlysymmetric endohedral fullerenes the caged-electron state canbe the electronic ground state of the system. HF and DFTcalculations on Li@C180indeedfind that the caged-electronstate is the ground state and that in its equilibrium geometryLi sits at the center of the cage. Applications are mentioned.