MOLECULAR ORBITAL TREATMENT OF SOME ENDOHEDRALLY DOPED C₆₀ SYSTEMS

The present review article is a collection of the theoretical studies about some endohedrally doped C ₆₀ systems, based on density functional theory and ab initio calculations. The energies of the composite system, as well as molecular orbital energies depend on the type of dopant, symmetry of the system and the spin state. In the case of C@C ₆₀ , the dopant interacts with the cage depending on the symmetry and spin state, whereas in Be@C ₆₀ , Be is found to be unbound. In certain cases (as Ca, Sc and Y) the interaction results in electron transfer from the dopant to the cage.

Keywords:

• C₆₀ systems
• fullerenes
• endohedral doping
• DFT
• ab initio

Notes

^a Total energies on three levels are −2281.41573934, −2309.50225664, −2324.01874888 a.u. respectively.