UZH-Logo

Maintenance Infos

Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia


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.

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.

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.

Citations

45 citations in Web of Science®
36 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

67 downloads since deposited on 23 Dec 2010
11 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:September 2010
Deposited On:23 Dec 2010 09:31
Last Modified:05 Apr 2016 14:16
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.82.115425
Permanent URL: https://doi.org/10.5167/uzh-36358

Download

[img]
Filetype: PDF - Registered users only
Size: 185kB
View at publisher
[img]
Preview
Content: Accepted Version
Filetype: PDF
Size: 1MB
[img]
Filetype: Other (Supporting Information)
Size: 75kB

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations