✦ LIBER ✦
Bonding in Endohedral Metal–Fullerene Complexes: f-Orbital Covalency in Ce@C28
✍ Scribed by Prof. Dr. Notker Rösch; Dipl.-Phys. Oliver D. Häberlen; Dr. Brett I. Dunlap
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 422 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0044-8249
No coin nor oath required. For personal study only.
✦ Synopsis
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.