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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) complex nanoclusters

Avramov, Pavel and Sakai, Seiji and Naramoto, Hiroshi and Narumi, Kazumasa and Matsumoto, Yoshihiro and Maeda, Yoshihito (2008) Theoretical DFT study of atomic structure and spin states of the Co-x(C-60)(n) (x=3-8, n=1,2) complex nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (36). pp. 13932-13936.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp803480g

Abstract

Atomic structure and spin states of a set of Co-x(C-60)(n) (x=9-8, 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.

Item Type:Article
Subjects:Physical Science > Nano objects
Material Science > Nanochemistry
ID Code:2853
Deposited By:Farnush Anwar
Deposited On:09 Jan 2009 16:36
Last Modified:09 Jan 2009 16:36

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