Numerical investigation of size and chirality effects on mechanical properties of graphene nanoribbons

A molecular structural mechanics model, based on a link between molecular and solid mechanics, was built to evaluate mechanical properties of graphene nanoribbons (GNRs). This model can describe the true state of GNRs more realistically comparing to other simulation methods because of considering the structure and properties of the carbon-carbon bonds. GNRs with different edge types, such as armchair and zigzag types, were simulated under a uniaxial load by using the proposed model. The Young´s moduli of GNRs were obtained. Then the influence of edge type and size of GNRs on Young´s modulus was also investigated. The results show that GNRs have a similar Young´s modulus to carbon nanotubes, which is in good agreement with the previous studies, indicating that the proposed molecular structural mechanics model can be used to predicate the mechanical properties of GNRs.