"Is graphene aromatic?" by Ivan A. Popov, Konstantin V. Bozhenko et al.

Article Title

Is graphene aromatic?

Authors

Ivan A. Popov, Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
Konstantin V. Bozhenko, Department of Physical and Colloid Chemistry, Peoples’ Friendship University of Russia, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA

Keywords

Graphene, aromaticity, adaptive natural density partitioning (AdNDP), chemical bonding, electronic aromaticity indices, multicenter indice (MCI)

Abstract

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.