Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 9, 2019, Issue in Progress
Previous Article Next Article

Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots

Author affiliations

Abstract

Size-tunability of the electronic and optical properties of semiconductor quantum dots and nanoclusters is due to the quantum size effect, which causes variations in the electronic excitations as the particle boundaries are changed. Recently, CdSe and CdTe quantum dots have been used in energy harvesting devices. Despite these promising practical applications, a complete understanding of the electronic transitions associated with the surfaces of the nanoparticles is currently lacking and is difficult to achieve experimentally. Computational methods could provide valuable insights and allow us to understand the electronic and optical properties of quantum dots and nanoclusters. Hollow cage and endohedral or core–shell cage structures for CdnTen clusters have been reported before. We have performed systematic density functional theory (DFT) studies on the structure and electronic properties of the CdnTen (n = 1–17) clusters. As the number of atoms increases in the CdnTen clusters, the predicted geometries change from simple planar structures to more complicated 3D-structures. Two classes of the most stable structures were elucidated for clusters with n = 10–17: (i) hollow cage structures with an empty center; and (ii) endohedral or core–shell cage structures with one or more atoms inside the cage. Noticeably higher highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps were observed for the hollow cage isomers as compared to the core–shell structures. The highest occupied molecular orbitals of all of the clusters studied were shown to be localized on the surface of the cage for the hollow cage structures, while in the case of the core–shell structures, the HOMO electron densities were found to be distributed both on surface and the interior of the structures. Most of the small size clusters CdnTen (n = 2–9) showed minimal values for the dipole moments (close to zero) owing to the highly ordered and symmetric configurations of these structures. For isomers of the larger clusters (n = 10–17), it was observed that the core–shell structures have higher values for the dipole moments than the hollow cage species because of the highly symmetric structures of the hollow cages. Core–shell cage structures exhibited lower polarizability than the respective hollow cage structures.

Graphical abstract: Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 Nov 2018, accepted on 22 Jan 2019 and first published on 11 Feb 2019


Article type: Paper
DOI: 10.1039/C8RA09465A
Citation: RSC Adv., 2019,9, 5091-5099
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots

    M. Imran, M. J. Saif, A. E. Kuznetsov, N. Idrees, J. Iqbal and A. A. Tahir, RSC Adv., 2019, 9, 5091
    DOI: 10.1039/C8RA09465A

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements