Journal articles
Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
Abstract : We determine, by means of density-functional theory, the stability and the structure of graphene-nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated nanoribbons, we find that the most stable armchair and zigzag configurations are characterized by a nonmetallic/nonmagnetic nature, and are compatible with Clar’s sextet rules, well known in organic chemistry. In particular, we predict that, at thermodynamic equilibrium, neutral GNRs in oxygen-rich atmosphere should preferentially be along the armchair direction while water-saturated GNRs should present zigzag edges. Our results promise to be particularly useful to GNRs synthesis since the most recent and advanced experimental routes are most effective in water and/or ammonia-containing solutions.
https://hal-insu.archives-ouvertes.fr/insu-03605287
Contributor : Nathalie Pothier Connect in order to contact the contributor
Submitted on : Friday, March 11, 2022 - 10:57:22 AM
Last modification on : Sunday, March 13, 2022 - 3:25:49 AM
Contributor : Nathalie Pothier Connect in order to contact the contributor
Submitted on : Friday, March 11, 2022 - 10:57:22 AM
Last modification on : Sunday, March 13, 2022 - 3:25:49 AM
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