Fullerenes as polyradicals

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) to characterize the effect quantitatively. A polyradical character of the species, weak for C60 and strong for Si60, is established. © 2003 Elsevier B.V. All rights reserved.

Авторы
Редакторы
-
Издательство
-
Номер выпуска
5
Язык
Английский
Страницы
749-762
Статус
Опубликовано
Подразделение
-
Номер
-
Том
20
Год
2004
Организации
  • 1 Scientific Research Department, Lab. Spectrosc. Adsorption/Catalys., Peoples' Friendship Univ. of Russia, ul. Ordjonikidze 3, 117923 Moscow, Russian Federation
Ключевые слова
Fullerenes X60 (X = C, Si); Polyradicals; Quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3633/