The structure and binding energies of lead iodide crystals encapsulated within single-walled carbon noanotubes are studied using density functional theory. Calculations were performed on the simulated PbI2 structure encapsulated within a (12,12) single-walled nanotube, to investigate the perturbations on the PbI2 crystal and tube structure and electronic structure, and to estimate the binding energy. The calculation confirms the structure as a. single chain of PbI6 octahedra bound by two chains of PbI5 square pyramids. The calculated binding energy shows that the encapsulation is noncovalent. Minimal charge transfer is observed between nanotube and the PbI2 crystals. The band gap is shown to increase from the bulk to the encapsulated structure.
- 1-d crystals
ASJC Scopus subject areas
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry