Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/31435 |
| Acceso en línea: | http://hdl.handle.net/11336/31435 |
| Access Level: | acceso abierto |
| Palabra clave: | Graphene Oxidation Ab Initio Thermodynamics Hydrogen Oxygen Atmosphere Surface Phase Diagram https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groups |
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