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A computational study of atomic oxygen-doped silicon carbide nanotubes

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Abstract

We investigated the properties of atomic oxygen-doped (O-doped) models of representative (6,0) and (4,4) silicon carbide nanotubes (SiCNTs) by density functional theory (DFT) calculations of isotropic and anisotropic chemical shielding (CS) parameters of Si-29, O-17 and C-13 atoms for the optimized structures. The calculated parameters indicated the effects of O-doping on the electronic environments of the first neighboring atoms of the doped sites. Comparing the results of the zigzag and armchair models also indicated that the latter model detects more effects of the O-doping than the former one.

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Authors and Affiliations

  1. Department of Electrical Engineering, Islamic Azad University, South Tehran Branch, Tehran, Iran

    Maryam Mirzaei

  2. Department of Chemistry, Islamic Azad University, Shahr-e-Rey Branch, Shahr-e-Rey, Iran

    Mahmoud Mirzaei

Authors
  1. Maryam Mirzaei
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  2. Mahmoud Mirzaei
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Correspondence to Mahmoud Mirzaei.

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Mirzaei, M., Mirzaei, M. A computational study of atomic oxygen-doped silicon carbide nanotubes. J Mol Model 17, 527–531 (2011). https://doi.org/10.1007/s00894-010-0751-3

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  • DOI: https://doi.org/10.1007/s00894-010-0751-3

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