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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.

Language

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English

Journal

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Journal of Physical Chemistry C

Volume

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112

Number

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36

Pages

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p.13932 - 13936

Publication Year/Month

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2008/08

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Held date

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1021/jp803480g

DOI for research data

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Keywords

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no keyword

Research Facility

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Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

InCites™

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Percentile:20.04

Category:Chemistry, Physical

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