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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-36358

Seitsonen, A P; Saitta, A M; Wassmann, T; Lazzeri, M; Mauri, F (2010). Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia. Physical Review B, 82(11):115425.

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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.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Date:September 2010
Deposited On:23 Dec 2010 09:31
Last Modified:05 Jun 2014 13:49
Publisher:American Physical Society
Publisher DOI:10.1103/PhysRevB.82.115425
Citations:Web of Science®. Times Cited: 25
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Scopus®. Citation Count: 22

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