## Abstract

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 η^{2}, η ^{2′} or η1 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.

Original language | English |
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Pages (from-to) | 13932-13936 |

Number of pages | 5 |

Journal | Journal of Physical Chemistry C |

Volume | 112 |

Issue number | 36 |

DOIs | |

State | Published - 11 Sep 2008 |

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