Modelling studies of carbon nanotubes - Comparison of simulations and X-ray diffraction data

Computer simulations of the powder diffraction profiles for multi-wall carbon nanotubes were performed using the Debye equation including a generalized Debye-Waller factor. The X-ray diffraction data were recorded using high-energy synchrotron radiation and an image plate as a detector for the carbon nanotubes produced by a template chemical vapour deposition (CVD) process. The computed and experimental structure factors were converted to real-space via the Fourier transform. The results of computation, obtained in the form of the structure factor and the pair correlation function, are compared with the X-ray experimental data in both reciprocal and real-space. The nanotube model consisting of five layers with the length of 12 Å has proved to account very well for the experimental data.