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Bonding in Endohedral Metal–Fullerene Complexes: f‐Orbital Covalency in Ce@C 28
Author(s) -
Rösch Notker,
Häberlen Oliver D.,
Dunlap Brett I.
Publication year - 1993
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199301081
Subject(s) - endohedral fullerene , atomic orbital , molecular orbital , fullerene , metal , covalent bond , orbital hybridisation , open shell , valence bond theory , atomic physics , valence (chemistry) , molecular physics , chemistry , materials science , computational chemistry , chemical physics , physics , quantum mechanics , molecule , electron , organic chemistry
Three conditions must be met if an endohedral metal–fullerene complex is to be stable : 1. Metal valence orbitals and fullerene frontier orbitals must have complementary symmetry. 2. The metal atomic orbitals must fit inside the fullerene cavity. 3. The resulting complex must have a closed‐shell configuration. According to scalar‐relativistic calculations these conditions are met in Ce@C 28 . The binding energy is calculated to be 13.7 eV, and the Ce f orbitals contribute significantly to the covalent bond.