Structural stability and aromaticity of pristine and doped graphene nanoflakes
| Autor: | Haruyuki Matsuyama, Jun Nakamura, Akira Akaishi, Makoto Ushirozako |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) Inorganic chemistry General Engineering General Physics and Astronomy Aromaticity 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Chemical engineering Structural stability 0103 physical sciences Doped graphene 010306 general physics 0210 nano-technology |
| Zdroj: | Japanese Journal of Applied Physics. 57(1):0102BA |
| ISSN: | 0021-4922 |
| DOI: | 10.7567/JJAP.57.0102BA |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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