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SiC nanotubes: DFT calculations of 29Si and 13C NMR properties

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Abstract

We performed density functional theory (DFT) calculations to investigate the properties of electronic structures of representative armchair and zigzag silicon carbide nanotubes (SiCNTs). The model structures were optimized and the NMR parameters were calculated at the sites of silicon-29 and carbon-13 atoms in these structures. Our results indicated that different electronic environments could be detected by using the atoms of nanotubes in which the atoms of tips, especially for zigzag SiCNT, exhibit distinctive properties among other atoms.

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Authors and Affiliations

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

    Maryam Mirzaei

  2. Young Researchers Club, Islamic Azad University, Shahr-e-Rey Branch, Shahr-e-Rey, Iran

    Mahmoud Mirzaei

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  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. SiC nanotubes: DFT calculations of 29Si and 13C NMR properties. Monatsh Chem 141, 941–943 (2010). https://doi.org/10.1007/s00706-010-0358-5

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  • DOI: https://doi.org/10.1007/s00706-010-0358-5

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