# Theoretical DFT Study of Atomic Structure and Spin States of the Co_{x}(C_{60})_{n} (*x* = 3−8, *n* = 1,2) Complex Nanoclusters

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posted on 11.09.2008, 00:00 by Pavel Avramov, Seiji Sakai, Hiroshi Naramoto, Kazumasa Narumi, Yoshihiro Matsumoto, Yoshihito MaedaAtomic structure and spin states of a set of Co

_{x}and Co_{x}(C_{60})_{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 η^{2}, η^{2}′ or η^{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.