The ground and excited states of C60M and C60M+ (M=O, F, K, Ca, Mn, Cs, Ba, La, Eu, U)

Abstract

Restricted Hartree–Fock ab initio calculations using relativistic core potentials were performed on C₆₀M (M=O, F, K, Ca, Mn, Cs, Ba, La, Eu, U) complexes with M as the central atom in the C₆₀ truncated icosahedron. The icosahedral symmetry was used to great advantage in the calculations. The ground and excited states of both neutral complexes and their positive ions were studied, and the population analyses for the ground states of the complexes were obtained. The C₆₀ cage accepts one or two electrons from electropositive elements in a formal sense, but the actual charge is usually less. Electrons in large‐radius s orbitals on the central atom tend to move outward to the carbon cage or inward to smaller‐radius d orbitals on the central atom. For the larger central atoms, ionization occurs from a cage orbital so that the ionization potentials of these complexes are almost constant.