Mechanical properties of fully hydrogenated graphene sheets

作者：Ansari R; Mirnezhad M; Rouhi H^*

来源：Solid State Communications, 2015, 201: 1-4.

DOI：10.1016/j.ssc.2014.10.002

• Graphane
• Mechanical properties
• Density functional theory

Graphane is a two-dimensional structure consisting of a flat monolayer graphene sheet fully covered with hydrogen atoms attached to its carbon atoms in an alternating pattern. The unique properties of graphane make it suitable for different applications. In this paper, the mechanical properties of the most stable conformer of graphane, the so-called chair-like, are extensively investigated using density functional theory (DFT) scheme within the framework of the generalized gradient approximation (GGA) and the well-known Perdew-Burke-Emzerhof (PBE) exchange correlation. It is shown that the hydrogenation has significant influences on the mechanical properties of graphene sheet. In particular, it is found that the elastic, bulk and shear moduli and Poisson's ratio of the chair-graphane are significantly smaller than those of graphene.

• 出版日期2015-1