On the mechanical properties of the graphyne and graphdiyne with patterned hydrogenation and hole: a molecular dynamics
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On the mechanical properties of the graphyne and graphdiyne with patterned hydrogenation and hole: a molecular dynamics investigation Saeed Rouhi1 · Hadi Moradi1 · Yaser Hakimi1 · Farzad Nikpour1 Received: 5 February 2020 / Accepted: 11 May 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Molecular dynamics simulations are used here to study the mechanical properties of the hydrogenated graphyne and graphdiyne. The graphyne and graphdiyne nanosheets are functionalized by different patterns including circular, rhombic, square and triangular patterns. Moreover, the effect of the hydrogenation on the perforated graphyne and graphdiyne with different hole patterns is also evaluated. The elastic modulus of the graphyne and graphdiyne decreases by increasing the hydrogen area percentage. Besides, it is shown that the armchair graphyne and graphdiyne have larger elastic modulus than the zigzag ones. However, increasing the H percentage area leads to decreasing the difference between the elastic modulus of the armchair and zigzag nanosheets. Comparing the fracture strain of the hydrogenated graphyne and graphdiyne with different hydrogenation areas, it is observed that the fracture strain of the nanosheets is not affected by increasing the H area percentage. Keywords Molecular dynamics simulations · Graphyne · Graphdiyne · Hydrogenation · Hole · Young’s modulus
1 Introduction Caused by the exceptional properties of the graphene [1–3], other 2D nanostructures that possess the same properties as graphene were looked for by researchers. Graphyne, is one of these nanostructures that its properties have been extensively investigated. The first principle calculations were used by Kang et al. [4] to evaluate the elastic, optical and electronic properties of graphyne sheet. They obtained the in-plane stiffness and Poisson’s ratio of the graphyne as 10.36 eV/Å2 , respectively. It was also found that the optical properties of graphyne are considerably anisotropic. They showed that the bandgap of graphyne can be continuously tuned by applying the strain. Using first principle calculations, Pei [5] computed the elastic parameters of graphyne-2 which is named as graphdiyne. The density functional theory (DFT) was used by Puigdollers et al. [6] to investigate the mechanical, electronic and structural properties of α-, β- and γ-graphynes. * Saeed Rouhi [email protected] 1
Department of Mechanical Engineering, Langarud Branch, Islamic Azad University, Langarud, Iran
Zhao et al. [7] used MD simulations to study the mechanical properties of the cyclicgraphene (Cy.Ge), supergraphene (Su.Ge) as well as graphyne (Gy) and graphene (Ge). The order of the Young’s modulus was obtained as YSu.Ge < YCy.Ge < YGy < YGe. Qu et al. [8] attributed the variation in the in-plane Young’s modulus and Poisson’s ratio of the β-graphyne by changing the numbers of acetylene linkages to the bond density. Investigating vibrational properties, Perkgöz and Sevik [9] studied the thermodynamic stability of several graphyne allotro
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