Mechanical properties of hydrogen functionalized graphyne-a molecular dynamics investigation

In this paper the mechanical properties of a series of hydrogen functionalized graphyne are investigated through acting tensile loads on the monolayer networks. Molecular dynamics simulations are performed to calculate the fracture strains and corresponding maximum forces for pristine graphyne along both armchair and zigzag directions. Furthermore, hydrogen functionalized graphynes with different functionalization sites are analyzed to investigate the effect of functionlization on the mechanical performance. Finally, Young's modulus of all the investigated architectures are computed. The obtained results show that monolayer graphyne is mechanically stable with high strength and stiffness, and the mechanical performance can be tuned through structure engineering and functionalization.