Mechanical Properties of Hydrogen Edge–Passivated Chiral Graphene Nanoribbons

Abstract

Uniaxial tension of chiral graphene nanoribbons (GNR) with and without edge hydrogen passivation are simulated using molecular dynamics (MD) simulations to study their mechanical properties. The results demonstrate that hydrogen saturation generally weakens chiral GNRs, although its influence on armchair GNRs is almost negligible. Mechanical properties of GNRs depend on chiral angles. Zigzag GNRs (chiral angle 0°) are always the strongest, whereas armchair GNRs (chiral angle 30°) are weaker. The mechanical properties of other chiral GNRs evolve gradually from these two distinct cases from chiral angles of 30° to 0°, with the smallest value of failure stress and failure strain happening around a chiral angle of 20°. As for the width size effect, wider GNRs always have lower failure strains and failure stress regardless of having edge hydrogen passivation or not.