Effects of Vacancies, Nitrogen Atoms, and sp3 Bonds on Mechanical Properties of Graphene Using Molecular Dynamics Simulations

Mechanical properties of graphene containing atomic size defects, such as vacancy, nitrogen atom, and sp3 bond are discussed in this chapter. Molecuar dynamics (MD) simulations on tensile and shear loadings of defective graphene were performed to estimate the mechanical properties, such as strength and modulus. We showed the usefulness of MD simulation for understanding the relationship between nanostructures and mechanical properties.