Artículo
Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms
Piriz, Sebastián; Fernández Werner, Luciana; Pardo, Helena; Jasen, Paula Verónica
; Faccio, Ricardo; Mombrú, Álvaro W.
Fecha de publicación:
07/2017
Editorial:
Royal Society of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E2D, which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E2DCl > E2DF > E2DO for all the analyzed ZGNRs.
Palabras clave:
Graphrne Nanoribbons
,
Mechanical Properties
,
Edge Doping
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Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Piriz, Sebastián; Fernández Werner, Luciana; Pardo, Helena; Jasen, Paula Verónica; Faccio, Ricardo; et al.; Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 32; 7-2017; 21474-21480
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