Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

Navaratnarajah Kuganathan, Alexander Chroneos

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
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The encapsulation of crystal structures of cadmium telluride within small diameter single walled nanotubes (SWNTs) are studied using density functional theory with a dispersion correction (DFT + D). Four different suitable pseudo one-dimensional (1-d) CdTe crystals were considered and their energies were compared. The isolated 4:2 crystal (derived from the hexagonal CdTe bulk) was calculated to be the most thermodynamically stable of the four structures. Calculations were performed on the 4:2 crystal inserted into three different SWNTs, (8, 8), (9, 9), and (10, 10), in order to investigate energy of formation of the CdTe@SWNT composites. The calculated encapsulation energies show that the interaction between nanotubes and the CdTe crystals is noncovalent. Since the energy difference of the “free” 4:2 and 3:3 structures is small(0.07 eV/CdTe), we carried out calculations on 3:3 CdTe structure encapsulated in to two different SWNTs, (9, 9) and (10, 10). The calculated binding energies are exoergic suggesting that this polymporph may also be found experimentally. The other two structures are also encapsulated and their results are discussed though they can be found within SWNTs at high temperatures. The present study proposes that both 4:2 and 3:3 CdTe structures can be observed in the microscopic experiments and further experimental verification is required.

Original languageEnglish
Pages (from-to)246-254
Number of pages9
JournalInorganica Chimica Acta
Early online date23 Jan 2019
Publication statusPublished - 24 Mar 2019

Bibliographical note

NOTICE: this is the author’s version of a work that was accepted for publication in Inorganica Chimica Acta. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Inorganica Chimica Acta, 488, (2019)] DOI: 10.1016/j.ica.2019.01.027

© 2019, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/


  • Cadmium telluride
  • Carbon nanotubes
  • DFT
  • Encapsulation energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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