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E-Journal of Chemistry
Volume 6 (2009), S1, Pages S147-S152

Antimony Selenide Crystals Encapsulated within Single Walled Carbon Nanotubes-A DFT Study

Navaratnarajah Kuganathan1,2

1Department of Chemistry, University of Oxford, Oxford, OX1 3QR, UK
2Department of Chemistry, University of Bath, Bath, BA2 7AY, UK

Received 27 March 2009; Accepted 20 May 2009

Copyright © 2009 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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 Sb2Se3 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 Sb2Se3@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 Sb2Se3 crystals.