Antimony selenide crystals encapsulated within single walled carbon nanotubes-A DFT study

The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb ₂Se₃ structure encapsulated within single walled nanotube to investigate the perturbations on the Sb₂Se₃ crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb₂Se ₃@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb₂Se₃ crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb ₂Se₃ crystals.