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Reaching for cyclacenes and short nanotubes through Si substitutions as studied by DFT calculations

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Abstract

Based on density functional theory (DFT) calculations, [6]6–10 cyclacenes are made more stable through alternate Si atom substitutions. The ground states of the latter are singlet closed-shell, while those of the former appear singlet open-shell. Concurrently, the strain energies of the Si-substituted species are smaller while their band gaps are larger than for the unsubstituted analogs. Similarly, silicon substitutions show stabilizing effects on [6] n carbon nanotubes, albeit to a lesser extent.

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Acknowledgments

We thank Ms. M. Koohi, Ms. M. Majdi, and B.N. Haerizade for their stimulating and helpful discussions.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran

    M. Z. Kassaee & H. Zandi

  2. Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran

    H. Aref Rad

  3. Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran

    M. Ghambarian

Authors
  1. M. Z. Kassaee
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  2. H. Zandi
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  3. H. Aref Rad
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  4. M. Ghambarian
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Corresponding author

Correspondence to M. Z. Kassaee.

Electronic supplementary material

Below is the link to the electronic supplementary material.

706_2013_1046_MOESM1_ESM.docx

List of absolute energies, Cartesian coordinates, and strain energy for all calculated species presented in this work (45 pages).(DOCX 80 kb)

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Kassaee, M.Z., Zandi, H., Aref Rad, H. et al. Reaching for cyclacenes and short nanotubes through Si substitutions as studied by DFT calculations. Monatsh Chem 144, 1783–1786 (2013). https://doi.org/10.1007/s00706-013-1046-z

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  • DOI: https://doi.org/10.1007/s00706-013-1046-z

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