1D lead iodide crystals encapsulated within single walled carbon nanotubes

Navaratnarajah Kuganathan, Jennifer C. Green

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)171-178
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number2
DOIs
Publication statusPublished - 12 Jan 2009
Externally publishedYes

Fingerprint

Iodides
Single-walled carbon nanotubes (SWCN)
Binding energy
iodides
binding energy
carbon nanotubes
Nanotubes
Crystals
nanotubes
crystals
pyramids
Encapsulation
Electronic structure
Density functional theory
Charge transfer
Energy gap
Carbon
charge transfer
density functional theory
tubes

Keywords

  • 1-d crystals
  • DFT
  • Iodine
  • Lead
  • Nanotubes

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

1D lead iodide crystals encapsulated within single walled carbon nanotubes. / Kuganathan, Navaratnarajah; Green, Jennifer C.

In: International Journal of Quantum Chemistry, Vol. 109, No. 2, 12.01.2009, p. 171-178.

Research output: Contribution to journalArticle

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