Density functional theory molecular dynamics .xyz trajectory files of 12 selected silicon-carbon bond inversion (direct exchange) processes in three SWCNTs with diameters between 1 and 2 nm: zigzag tubes with chiralities (7,7), (11,11), (15,15), and armchair tubes with chiralities (12,0), (20,0), (26,0). For each case, included are dynamics of the C neighbor along the tube axis and perpendicular to it.

application/zip

Atomic Simulation Environment ({link}https://wiki.fysik.dtu.dk/ase/{/link}) or VMD ({link}https://www.ks.uiuc.edu/Research/vmd/{/link}) or Vesta ({link}http://jp-minerals.org/vesta/en/{/link}).

Unzip, open with any software that can read .xyz files.