Issue 2, 2013
From the journal:

Physical Chemistry Chemical Physics

Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene

Songül Güryel,a   Balázs Hajgató,a   Yves Dauphin,b   Jean-Marie Blairon,b   Hans Edouard Miltner,b   Frank De Proft,a   Paul Geerlingsa  and  Gregory Van Lier*a  

* Corresponding authors

a Free University of Brussels – Vrije Universiteit Brussel (VUB), Research Group General Chemistry (ALGC), Pleinlaan 2, B-1050 Brussels, Belgium
E-mail: gvanlier@nanoscience.be
Fax: +32 2 629 33 17
Tel: +32 2 629 35 16

b SOLVAY S.A., Innovation Center, Ransbeekstraat 310, B-1120 Brussels, Belgium

Abstract

Due to its unique mechanical properties, graphene can be applied for reinforcement in nanocomposites. We analyse the Young’s modulus of graphene at the semi-empirical PM6 level of theory. The internal forces are calculated and the Young’s modulus is predicted for a finite graphene sheet when external strain is applied on the system. These results are in a good agreement with theoretical and experimental results from the literature giving values of about 1 TPa for the Young’s modulus. Stress–strain curves are computed for elongation up to 20%. In addition, the influence of the presence of a single vacancy, as well as for oxygenation of a vacancy, on the mechanical properties of graphene has been analysed. Our results indicate that when applying the deformation locally onto the system, higher local stress can be induced, as confirmed by Finite Element Analysis. Also, the presence of structural defects in the system will stiffen the system upon low strain, but reduces the elastic limit from more than 20% strain for pristine graphene to less than 10% strain when defects are present.

Graphical abstract: Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene

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Article information

DOI
https://doi.org/10.1039/C2CP43033A
Article type
Paper
Submitted
30 Aug 2012
Accepted
15 Oct 2012
First published
08 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 659-665

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Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene

S. Güryel, B. Hajgató, Y. Dauphin, J. Blairon, H. Edouard Miltner, F. De Proft, P. Geerlings and G. Van Lier, Phys. Chem. Chem. Phys., 2013, 15, 659 DOI: 10.1039/C2CP43033A

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