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

We report ab initio calculations of C59Ni and C60Ni clusters using a fully self-consistent density-functional method that employs linear combinations of atomic orbitals as basis sets, standard nonlocal, norm-conserving pseudopotentials, and a generalized gradient approximation to exchange and correlation. Our results for C59Ni show that the replacement of a C atom of the C-60 fullerene cage by a Ni atom yields (on relaxation) a stable substitutionally doped fullerene, in keeping with both recent density-functional calculations using the local spin density approximation and the results of mass spectrometry. For C60Ni, our calculations show that the most favorable site for the Ni atom is a bridge site over a C-C double bond. (C) 2001 American Institute of Physics.