par Hajgató, Balázs;Güryel, Songül;Dauphin, Yves 
;Blairon, Jean-Marie;Miltner, Hans H.E.;Van Lier, Gregory;De Proft, Frank;Geerlings, Pau̧l
Référence The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 116, 42, page (22608-22618)
Publication Publié, 2012-10
;Blairon, Jean-Marie;Miltner, Hans H.E.;Van Lier, Gregory;De Proft, Frank;Geerlings, Pau̧lRéférence The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 116, 42, page (22608-22618)
Publication Publié, 2012-10
Article révisé par les pairs
| Résumé : | In this study, the Youngs and flexural moduli of single- and double-layer graphene have been theoretically investigated using periodic boundary condition (PBC) density functional theory (DFT) with the PBE, HSE06 H, and M06L functionals in conjunction with the 6-31G* and the 3-21G basis sets. The unit-cell size and shape dependence as well as the directional dependencies of the mechanical properties have also been investigated. Additionally, the calculated stretching and flexural strain-stress curves are reported. Finally, finite-element simulations have been performed so as to find a homogeneous equivalent isotropic transverse material for single-layer graphene, in order to reproduce mechanical behavior in both tensile and bending sollicitations. © 2012 American Chemical Society. |
