Wide-angle X-ray scattering as a quality test for carbon nanotubes

Structural studies of the multi-walled carbon nanotubes obtained using the arc discharge method by high-energy wide-angle X-ray scattering are presented. The diffraction data have been converted to a real-space representation in the form of the pair correlation function via the Fourier transform. The experimental data are compared with model based simulations for atomic arrangements consisting of about 50,000 carbon atoms. Energy of the computer-generated models was optimized using the reactive empirical bond order and the Lennard–Jones potentials for intra- and inter-layer interactions. A comparison of such performed simulations with the experimental data shows a good agreement between them indicating that the model without defects correctly reconstruct the data in a reciprocal and real space. Taking into account previous studies of the defect containing carbon nanotubes the present work provides evidence that the joint diffraction and molecular dynamics techniques can be regarded as an efficient tool for detailed characterization of the atomic scale structure of the carbon nanotubes.

► We studied the atomic scale structure of multiwalled carbon nanotubes.
► Structural models were constructed and their geometry optimized.
► The PCF functions were compared with the X-ray diffraction experimental data.