سعداله ابراهیمی

Molecular dynamics simulation is employed to explore the influence of hydrogen adsorption on the stability behavior of graphyne (GY) as a new allotrope of carbon. The strain for the onset of buckling is determined for pristine GY and the results are compared with those for perfect graphene nanoribbons under identical conditions. The results reveal that due to the presence of triple C–C bonds in the GY structure, which are harder to rotate and bend in compression compared to single bonds, the new allotrope is sti®er than graphene during buckling phenomenon. In addition, the e®ect of hydrogen adsorption on the stability behavior of GY is examined with di®erent H coverage in the range 0–50%. It is concluded that this adsorption promotes a rapid buckling which is attributed to the conversion of the sti® in-plane carbon bonding in the GY structure to the out-of-plane bonding which is weaker and easier to bend in compression. Finally, a critical value of adsorption is found above in which such a trend is not observed.