Tuning aromaticity patterns and electronic properties of armchair graphenenanoribbons with chemical edge functionalisation
Literature Information
Francisco J. Martin-Martinez, Stijn Fias, Gregory Van Lier, Frank De Proft, Paul Geerlings
Tuning the band gap of graphene nanoribbons by chemical edge functionalisation 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 the present work, it is shown how the three distinct classes of aromaticity patterns already found for armchair graphene nanoribbons can be rationally tuned by chemical edge functionalisation to modify their electronic arrangement and band gap. The electronic structure and the aromaticity distribution are studied using DFT calculations and through a series of delocalisation and geometry analysis methods, like the six-centre index (SCI) and the mean bond length (MBL) geometry descriptor. Novel aromaticity patterns are found for fluorine and nitrogen functionalisation characterised as inverted incomplete-Clar, and broken-Kekulé classes, while oxygen and nitrogen functionalisation is found to cut and extend the aromatic system, respectively. All these different arrangements of aromatic rings along the structure of graphene nanoribbons are explained using Clar's sextet theory, and a mesomeric effect mechanism for fluorine and nitrogen. In all cases, the changes in the aromaticity patterns are related to changes in the band gap. The energy and stability of the different edge functionalised graphene nanoribbons are also studied. An overall picture of edge effects, aromaticity patterns, and band gap tuning is provided.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














