Violation of covalent bonding in fullerenes

Electronic structure of X60 molecules (X=C, Si) is considered in terms of 60 odd electrons and 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 eigenvalue) to characterize the effect quantitatively. A polyradical character of the species, weak for C60 and strong for Si60, is established. © Springer-Verlag Berlin Heidelberg 2003.

Authors
Editors
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Publisher
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Number of issue
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Language
English
Pages
386-403
Status
Published
Department
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DOI
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Number
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Volume
2658
Year
2003
Organizations
  • 1 Peoples' Friendship University of Russia, 117923 Moscow, Russian Federation
Keywords
Eigenvalues and eigenfunctions; Electronic structure; Quantum chemistry; Covalent bonding; Eigen-value; Exchange integrals; Polyradicals; Quantum chemical; Spin densities; Spin-dependent interactions; Spin-polarized; Chemical bonds
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/7/