Is graphene aromatic?

We analyze the chemical bonding in graphene using a fragmental approach, the adaptive natural density partitioning method, electron sharing indices, and nucleus-independent chemical shift indices. We prove that graphene is aromatic, but its aromaticity is different from the aromaticity in benzene, coronene, or circumcoronene. Aromaticity in graphene is local with two π-electrons delocalized over every hexagon ring. We believe that the chemical bonding picture developed for graphene will be helpful for understanding chemical bonding in defects such as point defects, single-, double-, and multiple vacancies, carbon adatoms, foreign adatoms, substitutional impurities, and new materials that are derivatives of graphene. © 2011 Tsinghua University Press and Springer-Verlag Berlin Heidelberg.

Авторы
Popov I.A.1 , Bozhenko K.V. 2 , Boldyrev A.I.1
Редакторы
-
Журнал
Издательство
-
Номер выпуска
2
Язык
Английский
Страницы
117-123
Статус
Опубликовано
Подразделение
-
Номер
-
Том
5
Год
2012
Организации
  • 1 Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT 84322, United States
  • 2 Department of Physical and Colloid Chemistry, Peoples' Friendship University of Russia, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation
Ключевые слова
adaptive natural density partitioning (AdNDP); aromaticity; chemical bonding; electronic aromaticity indices; Graphene; multicenter indice (MCI)
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/2359/