Why sp2-like nanosilicons should not form: Insight from quantum chemistry

The odd-electron molecular theory, which takes into account the electron correlation, has been applied for a comparative consideration of sp2 nanocarbons and their siliceous analogues. Four characteristic quantities that involve the energy misalignment, the number of effectively unpaired electrons, the squared spin value, and C-C and Si-Si chemical bond lengths have been suggested to classify the extent of the odd electron correlation in both families. Providing a considerable enlargement of the internuclear distances, the electron correlation in siliceous species is extremely strong thus resulting in complete radicalization of the species and proving the impossibility of their existence at ambient conditions in contrast to carboneous ones that are not so strong correlated. © 2012 Wiley Periodicals, Inc.

Авторы
Издательство
John Wiley and Sons Inc.
Номер выпуска
4
Язык
Английский
Страницы
612-618
Статус
Опубликовано
Том
113
Год
2013
Организации
  • 1 Peoples' Friendship University of Russian Federation, 117198 Moscow, Russian Federation
Ключевые слова
electron correlation; Hartree-Fock formalism; odd electrons; silicene
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/2122/