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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