Details

Autor(en) / Beteiligte

• Yang, Yi-Fan
• Cederbaum, Lorenz S

Titel

Caged-electron states and split-electron states in the endohedral alkali C

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (2), p.11837-11843

Erscheinungsjahr

2021

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The low-lying electronic states of neutral X@C 60 (X = Li, Na, K, Rb) have been computed and analyzed by employing state-of-the-art high level many-electron methods. Apart from the common charge-separated states, well known to be present in endohedral fullerenes, one non-charge-separated state has been found in each of the investigated systems. In Li@C 60 and Na@C 60 , the non-charge-separated state is a caged-electron state already discussed before for Li@C 60 . This indicates that the application of this low-lying state of Li@C 60 discussed before is also applicable for Na@C 60 . In K@C 60 and Rb@C 60 , the electronic radial distribution analysis shows that this hitherto unknown non-charge-separated state possesses a different nature from that of a caged-electron state. The low-lying electronic states of neutral X@C 60 (X = Li, Na, K, Rb) have been computed and analyzed by employing state-of-the-art high level many-electron methods.