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  1. 1 2004

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  1. 1 Sheka E.

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Fullerenes as polyradicals

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Sheka E.
Open Physics
|
2004
|
vol. 2
|
issue 1
160-182
EN
We present the investigation of the electronic structure of X60 molecules (X=C, Si), containing 60 odd electrons with spin-dependent interaction between them. Conditions for the electrons to be excluded from the covalent pairing are discussed. A computational spin-polarized quantum-chemical scheme is suggested to evaluate four parameters-energy of radicalization, exchange integral, atom spin density, and squared spin- to characterize the effect quantitatively. A polyradical character of the species, weak for C60 and strong for Si60, is established.
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