A density-functional study of the structures and electronic properties of C₅₉Ni and C₆₀Ni clusters

A self-consistent density-functional method employing linear combinations of atomic orbitals as basis sets and a generalized gradient approximation to exchange and correlation was used to calculate the C₅₉Ni and C₆₀Ni clusters. The density functional calculations using the local spin density approximation and the results of the mass spectrometry show that the replacement of a C atom of the C₆₀ fullerene cage by a Ni atom yields a stable substitutionally doped fullerene. The determination of the bonding of a single transition metal atom to C₆₀ is the first step for understanding the behavior fo complex adducts of transition metals and fullerenes.