Tensile and compressive behavior of carbon nanotubes: Effect of functionalization and topological defects

Carbon nanotubes are expected to find widespread applications in structural, electronic, biomedical energy and multi-functional applications. In order to enhance their effectiveness in these applications surface chemical modification (functionalization) is often needed. Further, topological defects are unavoidable during synthesis, and are geometrically necessary in certain electronic applications. In this paper we use molecular dynamics and statics simulations to explore the mechanical behavior of neat (defect free) nanotubes and compare with that of nanotubes with topological defects and functionalization. It is observed that the elastic and inelastic properties of nanotubes are significantly affected by the presence of chemical attachments and topological defects.