Structural stability and aromaticity of pristine and doped graphene nanoflakes
Abstract
We have quantitatively investigated the relationship between the aromaticity and structural stability of graphene nanoflakes (GNFs) using first-principles calculations. The aromaticity of each six-membered ring of GNFs is evaluated with the nucleus-independent chemical shifts (NICS). We have found that for armchair-edge GNFs, the degree of stability, that is, the edge formation energy, is proportional to the average NICS for all six-membered rings. Even for nitrogen- and boron-doped GNFs, the average NICS strongly correlates with the doping formation energy. Our results indicate that NICS is a good measure not only for the aromaticity but also for the structural stability of pristine/doped nanographene systems.
- Publication:
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Japanese Journal of Applied Physics
- Pub Date:
- January 2018
- DOI:
- 10.7567/JJAP.57.0102BA
- Bibcode:
- 2018JaJAP..57a02BAA