Electronic structure of endohedral fullerenes An@C28 (An=Th – Md).

Abstract: The geometry optimization of the neutral molecules An@C₂₈ (An=Th – Md) was carried out using the DFT based Dmol³ method. For the calculations of electronic structure of these complexes we used the fully relativistic discrete variational method (RDV). The systems containing Th, Pa, U, Np and Pu have considerable energetic stability. It was found, that the 5f-orbitals contribution to chemical bonding is close to that of the 6d-states for the first half of An@C₂₈ row. The effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol³. [ABSTRACT FROM AUTHOR]