Siberian Federal University

In this paper, structural and mechanical properties for a number of model single-walled carbon nanotubes (SWNT) of zigzag and armchair types have been thoroughly studied by DFT BP86/SVP method. Our research involved the quantum-chemical calculations for both pristine SWNTs and SWNTs functionalized by atomic oxygen. Equilibrium geometries were calculated for all structures and their Young’s moduli were determined. It was shown that oxygen addition distorts a structure of studied SWNTs. The changes in framework of zigzag nanotubes are more essential than those of armchair nanotubes. It was found that strong structural deformation doesn’t lead to a dramatic fall of elastic properties of oxidated SWNTs. It was established that upon going from the smallest to the biggest nanotubes’ diameter Young’s modulus oscillates near the mean value.