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

Atomic structure and spin states of a set of Co_x and Co _x(C₆₀)_n(x = 3-8, 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 η², η ^2′ or η1 coordination bonds between Co_xfragment and C₆₀ 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.