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Research Article

Is Graphene Aromatic?

Department of Chemistry and Biochemistry Utah State University0300 Old Main Hill, Logan Utah 84322 USA
Department of Physical and Colloid Chemistry Peoples' Friendship University of Russia6 Miklukho-Maklaya St., Moscow 117198 Russian Federation
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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.

Keywords

Graphenearomaticityadaptive natural density partitioning (AdNDP)chemical bondingelectronic aromaticity indicesmulticenter indice (MCI)

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Nano Research
Volume 5 Issue 2,
February 2012
Pages 117-123
DOI: 10.1007/s12274-011-0192-z
Cite this article:
Popov IA, Bozhenko KV, Boldyrev AI. Is Graphene Aromatic?. Nano Research, 2012, 5(2): 117-123. https://doi.org/10.1007/s12274-011-0192-z

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Received: 28 October 2011
Revised: 03 December 2011
Accepted: 05 December 2011
Published: 24 December 2011
© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2011
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