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Theoretical DFT study of atomic structure and spin states of the Co$$_{x}$$(C$$_{60}$$)$$_{n}$$ (x=3-8, n=1,2) somplex nanoclusters

Avramov, P.*; Sakai, Seiji; Naramoto, Hiroshi*; Narumi, Kazumasa; Matsumoto, Yoshihiro; Maeda, Yoshihito

Atomic 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 $$eta$$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.

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Category:Chemistry, Physical

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