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

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)S147-S152
Number of pages6
JournalE-Journal of Chemistry
Volume6
Issue numberSUPPL. 1
DOIs
Publication statusPublished - 1 Nov 2009
Externally publishedYes

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Antimony
Single-walled carbon nanotubes (SWCN)
Discrete Fourier transforms
Binding energy
Crystals
Nanotubes
High resolution transmission electron microscopy
Electronic structure
Density functional theory
Charge transfer

Keywords

  • Antimony.
  • DF.T.
  • Nanotubes.
  • Selenium.
  • Single walled carbon nanotubes

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Antimony selenide crystals encapsulated within single walled carbon nanotubes-A DFT study. / Kuganathan, Navaratnarajah.

In: E-Journal of Chemistry, Vol. 6, No. SUPPL. 1, 01.11.2009, p. S147-S152.

Research output: Contribution to journalArticle

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abstract = "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.",
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