Broken symmetry approach and chemical susceptibility of carbon nanotubes

Constituting a part of odd electrons that are excluded from the covalent bonding, effectively unpaired electrons are posed by the singlet instability of the single-determinant broken spin-symmetry unrestricted Hartree-Fock (UBS HF) SCF solution. The correct determination of the total number of effectively unpaired electrons ND and its fraction on each NDÀ atom is well provided by the UBS HF solution. The NDÀ value is offered to be a quantifier of atomic chemical susceptibility (or equivalently, reactivity) thus highlighting targets that are the most favorable for addition reactions of any type. The approach is illustrated for two families involving fragments of arm-chair (n,n) and zigzag (m,0) single-walled nanotubes different by the length and end structure. Short and long tubes as well as tubes with capped end and open end, in the latter case, both hydrogen terminated and empty, are considered. Algorithms of the quantitative description of any length tubes are suggested. © 2009 Wiley Periodicals, Inc.

Авторы
Sheka E.F. 1 , Chernozatonskii L.A.2
Издательство
John Wiley and Sons Inc.
Номер выпуска
8
Язык
Английский
Страницы
1466-1480
Статус
Опубликовано
Том
110
Год
2010
Организации
  • 1 Peoples Friendship University of Russia, General Physics Department, Moscow 117198, Russian Federation
  • 2 Institute of Biochemical Physics, Russian Academy of Sciences, Moscow 119991, Russian Federation
Ключевые слова
Broken symmetry unrestricted Hartree-Fock approximation; Carbon nanotubes; Chemical susceptibility; Effectively unpaired electrons; Semiempirical quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/2755/