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.

Авторы
Редакторы
-
Издательство
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Номер выпуска
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Язык
Английский
Страницы
386-403
Статус
Опубликовано
Подразделение
-
DOI
-
Номер
-
Том
2658
Год
2003
Организации
  • 1 Peoples' Friendship University of Russia, 117923 Moscow, Russian Federation
Ключевые слова
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
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/7/