Odd electrons and covalent bonding in fullerenes

The electronic structure of X60 molecules (X=C, Si) is considered in terms of 60 odd electrons and the spin-dependent interaction between them. The 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. © 2004 Wiley Periodicals, Inc.

Авторы
Редакторы
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Сборник материалов конференции
Издательство
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Номер выпуска
4 SPEC. ISS.
Язык
Английский
Страницы
375-387
Статус
Опубликовано
Подразделение
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Ссылка
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Номер
-
Том
100
Год
2004
Организации
  • 1 Peoples' Friendship Univ. of Russia, 127923 Moscow, Russian Federation
Ключевые слова
Covalent bonding; Fullerenes X60 (X=C, Si); Odd electrons; Polyradicals; Quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3570/