Bond length effect on odd-electron behavior in single-walled carbon nanotubes

A view of the single-walled nanotube reactivity based on unpairing odd electrons is suggested. It is shown that in the framework of the UHF single-determinant approach, the electron unpairing critically depends on the corresponding interatomic C-C distance, and as a result of the dependence, a perfect (4,4) nanotube should be attributed to species with intermediate radical behavior. The distribution of effectively unpaired electron density over tube atoms coincides with that of the free valency and serves as a quantitative indicator of the tube atom chemical susceptibility. Comparison with the C 6o fullerene points to a higher reactivity of the tube both at its cap and side wall. The effect of (5-7) defects on the tube reactivity is discussed. © 2007 American Chemical Society.

Авторы
Sheka E.F. 1 , Chernozatonskii L.A.2
Номер выпуска
29
Язык
Английский
Страницы
10771-10779
Статус
Опубликовано
Том
111
Год
2007
Организации
  • 1 Peoples' Friendship University, Russian Federation, 117198 Moscow, Russian Federation
  • 2 Institute of Biochemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation
Ключевые слова
Bond length; Carrier concentration; Fullerenes; Molecular dynamics; Chemical susceptibility; Odd electron behavior; Tube reactivity; Single-walled carbon nanotubes (SWCN)
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3222/
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