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Quantum chemical study of atomic structure evolution of Co$$_{x}$$/C$$_{60}$$ (x $$leq$$ 2.8) composites

Avramov, P.; Naramoto, Hiroshi*; Sakai, Seiji; Narumi, Kazumasa; Lavrentiev, V.*; Maeda, Yoshihito

The main features of the local atomic structure of novel Co$$_{x}$$/C$$_{60}$$ (x $$leq$$ 2.8) complex mixtures were studied using the ${it ab initio}$ B3LYP/6-31G$$ast$$ method for a set of low and high energy Co$$_{n}$$(C$$_{60}$$)$$_{m}$$ (n = 1, 2, m = 2, 3) clusters in low and intermediate spin states. For the n = 1 isomers the spin state S = 1/2 is energetically preferable whereas the low energy isomers of n = 2 have an intermediate spin state of S = 1. The $$eta$$$$^{2}$$ (6-6 edge of C$$_{60}$$) type of cobalt ion coordination is preferable for both n = 1 and n = 2 cases. The $$eta$$$$^{2'}$$ (coordination with 6-5 edge) and even the $$eta$$$$^{5}$$ (C$$_{5}$$ fragment) types can serve as low and high energy intermediates for the cobalt ion's migration around the C$$_{60}$$ cage. Formation of cobalt dimers can be the final stage of evolution of Co$$_{x}$$/C$$_{60}$$ atomic structure approaching the equilibrium atomic geometry.

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Category:Chemistry, Physical

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