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2004 | 2 | 1 | 160-182

Article title

Fullerenes as polyradicals



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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.










Physical description


1 - 3 - 2004
1 - 3 - 2004


  • Peoples' Friendship University of Russia, ul. Ordjonikidze, 3, 117923, Moscow, Russia


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