Charge separated states of endohedral fullerene LiC20

• Verfasst von: Yang, Yi-Fan [VerfasserIn]
• Verfasst von: Gromov, Evgeniy [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Charge separated states of endohedral fullerene LiC20
• Verf.angabe: Yi-Fan Yang, Evgeniy V. Gromov, and Lorenz S. Cederbaum
• E-Jahr: 2019
• Jahr: 18 September 2019
• Umfang: 8 S.
• Fussnoten: Gesehen am 14.02.2020
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2019
• Band/Heft Quelle: 151(2019,11) Artikel-Nummer 114306, 8 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.5120017
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1690054093

Abstract

We report on high-level coupled-cluster calculations of electronic states of the neutral endohedral fullerene Li@C20. All computed states of neutral Li@C20 are found to be the charge separated states of the Li+@C−20C20−<math display="inline" overflow="scroll" altimg="eq-00001.gif"><msubsup><mtext>C</mtext><mrow><mn>20</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math> type. Using the state-of-the-art EA-EOM-CCSD method, we found that neutral Li@C20 (D3d) possesses several valence and superatomic charge separated states with considerable electron binding energies, the strongest bound state of Li+@C−20C20−<math display="inline" overflow="scroll" altimg="eq-00002.gif"><msubsup><mtext>C</mtext><mrow><mn>20</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math> being the 12Eu state (6.73 eV). The valence charge separated states correspond to two sets of states of C−20C20−<math display="inline" overflow="scroll" altimg="eq-00003.gif"><msubsup><mtext>C</mtext><mrow><mn>20</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math>. The states 12Eu, 12A2u, 22Eu, and 22A2u correspond to the respective bound states of C−20C20−<math display="inline" overflow="scroll" altimg="eq-00004.gif"><msubsup><mtext>C</mtext><mrow><mn>20</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math>, and the states 22A2g, 12Eg, 12A1g, and 42Eu correspond to the unbound states of C−20C20−<math display="inline" overflow="scroll" altimg="eq-00005.gif"><msubsup><mtext>C</mtext><mrow><mn>20</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math>. There are eight superatomic states with electron binding energy higher than 1.0 eV, being much stronger bound than the single weakly bound superatomic state of the parent fullerene anion. The analysis of the radial density distribution of the excess electron on the carbon cage indicates the important role of the inner part of the superatomic states in forming the charge separated states.