Theoretical DFT study of atomic structure and spin states of the Cox(C60)n (x=3-8, n=1,2) complex nanoclusters

Atomic structure and spin states of a set of Co-x(C-60)(n) (x=9-8, n = 1,2) clusters are studied using a sophisticated ab initio GGA Calculations. It is shown that high-spin low-symmetry structure of free-standing Co-x Clusters is determined by Jahn-Teller distortions. Formation of eta(2), eta(2') or eta(1) coordination bonds between Co-x fragment and C-60 molecules through carbon hexagons results in stable complex nanoclusters with nonmonotonic change of average spin momentum upon the number of cobalt atoms in the Co-x cores. The theoretical results are compared with corresponding experimental data.