• 文献标题:   Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene
  • 文献类型:   Article
  • 作  者:   HAJGATO B, GURYEL S, DAUPHIN Y, BLAIRON JM, MILTNER HE, VAN LIER G, DE PROFT F, GEERLINGS P
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Vrije Univ Brussel
  • 被引频次:   27
  • DOI:   10.1021/jp307469u
  • 出版年:   2012

▎ 摘  要

In this study, the Young's 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 solicitations.