Chemical Physics Letters, Vol.327, No.5-6, 291-298, 2000
Density functional study on geometry and electronic structure of Eu@C-60
We investigate the geometry and the electronic structure of Eu@C-60 by the scalar relativistic full-potential linear-combination-of-atomic-orbitals method based on the density functional theory within the local-spin-density approximation. It is found that the reaction Eu + C-60 --> Eu@C-60 is exothermic with the reaction energy of about - 3 eV. Eu is placed at about 1.2 Angstrom awav from the center of the C-60 cage. Two 6s electrons in Eu are transferred to the lowest-unoccupied-molecular orbitals of C-60 while seven 4f electrons remain in Eu. The Eu atom in Eu@C-60 thus exists as Eu2+.