@inbook{fa454f154ebe46dabd645f6172fce979,
title = "Inducing aromaticity patterns and tuning the electronic transport of graphene nanoribbons via edge design",
abstract = "Tuning the band gap of graphene nanoribbons (GNR) by chemical edge functionalization is a promising approach towards future electronic devices based on graphene. The band gap is closely related to the aromaticity distribution and therefore tailoring the aromaticity patterns is a rational way for controlling the band gap. In our work, it is shown how to control the aromaticity distribution and the band-gap in both armchair and zigzag GNRs. We perform periodic density functional theory (DFT) calculations on the electronic structure and the aromaticity distribution, using delocalization and geometry analysis methods like the six-center index (SCI) and the mean bond length (MBL). These results are compared with nonequilibrium Green's function (NEGF) transport property calculations. We also provide a complete description of the relation between band gap, transport properties, and aromaticity distribution along these materials, based on DFT results and Clar's sextet theory.",
keywords = "Aromaticity, Band gap, Clar's sextet theory, Graphene nanoribbons, Transport properties",
author = "S. Fias and Martin-Martinez, {F. J.} and {Van Lier}, G. and {De Proft}, F. and P. Geerlings",
year = "2014",
language = "English",
isbn = "9781482258264",
series = "Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014",
publisher = "Nano Science and Technology Institute",
pages = "29--32",
booktitle = "Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014",
note = "Nanotechnology 2014: Graphene, CNTs, Particles, Films and Composites - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014 ; Conference date: 15-06-2014 Through 18-06-2014",
}