On the mechanical properties of the graphyne and graphdiyne with patterned hydrogenation and hole: a molecular dynamics investigation

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.