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Issue 32, 2017
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Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

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Abstract

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.

Graphical abstract: Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

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Publication details

The article was received on 04 May 2017, accepted on 17 Jul 2017 and first published on 18 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP02948A
Citation: Phys. Chem. Chem. Phys., 2017,19, 21474-21480
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    Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

    S. Piriz, L. Fernández-Werner, H. Pardo, P. Jasen, R. Faccio and Á. W. Mombrú, Phys. Chem. Chem. Phys., 2017, 19, 21474
    DOI: 10.1039/C7CP02948A

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