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Endocircular Li Carbon Rings
Author(s) -
Yang YiFan,
Cederbaum Lorenz S.
Publication year - 2021
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202105222
Subject(s) - ring (chemistry) , van der waals force , chemistry , electron , ion , carbon fibers , atom (system on chip) , atomic physics , ground state , bound state , oxidation state , binding energy , crystallography , molecule , materials science , physics , organic chemistry , composite number , composite material , quantum mechanics , computer science , embedded system , catalysis
By employing accurate state‐of‐the‐art many‐electron quantum‐chemistry methods, we establish that monocyclic carbon rings can accommodate Li guest atoms. The low‐lying electronic states of these endocircular systems are analyzed and found to include both charge‐separated states where the guest Li atom appears as a cation and the ring as an anion and encircled‐electron states where Li and the ring are neutral. The electron binding energies of the encircled‐electron states increase drastically at their highly symmetric equilibrium geometries with increasing size of the ring, and in Li@C 24 , this state becomes the ground state. Li is very weakly bound vertical to the rings in the low‐lying encircled‐electron states, hinting to van‐der‐Waals binding. Applcations are mentioned.