Hydrogenation-Controlled Mechanical Properties in Graphene Helicoids: Exceptionally Distribution-Dependent Behavior
The ever-increasing development of nanotechnology has led to the creation of nanomaterials with spiral geometry such as graphene helicoids (GHs) that are mainly used for mechanical, chemical, and electrical applications. Controlling the properties of these nanomaterials with geometric changes and functionalizations are the most common and accessible tasks. However, functionalization leads to specific applications. In the present research, using the molecular dynamics simulation, mechanical properties of pristine and functionalized GHs have been investigated in various geometries and H-coverages . Also, the hydrogenation have been performed in patterned and random distributions. The randomly H-coverages up to 10 percent results in the decrease of Young's modulus. Also, by increasing the percentage of H-coverage after 10 percent, no conspicuous alteration is observed in the Young's modulus, while the ultimate strain is reduced. By examining the effect of temperature rise on the properties of pristine and functionalized GHs, a sharp decrease in the strain range is observed for both. In addition, it has been shown that the toughness is severely reduced by decreasing the external and internal radius of the pristine and functionalized GHs. Investigating the mechanical properties of pristine and hydrogenated GHs lead to better control of the mechanical properties of these nanoparticles and optimal efficiency in nano-scale devices.