Mechanical properties of two-dimensional graphyne sheet under hydrogen adsorption

In the present work, the mechanical properties of graphyne, a class of graphene allotropes with carbon triple bonds, subjected to the hydrogen chemisorption are studied using a first-principles density functional approach. Two configurations for the maximum of hydrogen adsorption are considered: (I) adsorption of hydrogen atoms on carbon atoms at the two opposite sides of graphyne sheet and (II) adsorption of hydrogen atoms on carbon atoms at the same side of graphyne sheet. Formation energy for hydrogenated graphyne (H-graphyne) corresponding to these states of adsorption is calculated and it is indicated that state (I) is more stable than state (II). Density functional calculations within the generalized gradient approximation (GGA) in the harmonic elastic deformation range are performed to obtain the elastic constants of graphyne and H-graphyne in state (I). This study shows that H-graphyne has an in-plane stiffness of 125 N/m and a Poisson's ratio of 0.23. It is observed that the in-plane stiffness of H-graphyne is lower than that of graphyne. This clearly reveals the destructive effect of hydrogen adsorption on the mechanical properties of graphyne. The results of this paper are helpful for the design of future nanodevices in which H-graphyne acts as their basic element.

► Exploring the effect of the adsorption of hydrogen atoms on graphyne using DFT.
► Obtaining the in-plane stiffness and Poisson's ratio of hydrogenated graphyne.
► Prediction of more stable configuration of hydrogen adsorption.