Premium
Electronic Structure and Aromaticity of Graphene Nanoribbons
Author(s) -
MartínMartínez Francisco J.,
Fias Stijn,
Van Lier Gregory,
De Proft Frank,
Geerlings Paul
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201103977
Subject(s) - aromaticity , ribbon , graphene , graphene nanoribbons , ring (chemistry) , computational chemistry , materials science , carbon nanotube , band gap , density functional theory , chemical physics , chemistry , crystallography , nanotechnology , molecule , optoelectronics , organic chemistry , composite material
We analyse the electronic structure and aromaticity of graphene nanoribbons and carbon nanotubes through a series of delocalisation and geometry analysis methods. In particular, the six‐centre index (SCI) is found to be in good agreement with the mean bond length (MBL) and ring bond dispersion (RBD) geometry descriptors. Based on DFT periodic calculations, three distinct classes of aromaticity patterns have been found for armchair graphene nanoribbons, appearing periodically as the width of the ribbon is increased. The periodicity in the band gap is found to be related to these aromaticity patterns. Also, the appearance of such distinct aromaticity distribution is explained within the framework of the Clar’s sextet theory. Both delocalisation and geometry analysis methods are shown to be very fast and reliable tools for easily analysing the aromaticity in carbon nanosystems.