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Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study

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Abstract

We report a density functional theory study on the electronic structure properties of pristine and phosphorous-doped (6,0) and (4,4) single-walled BC3 nanotubes (BC3NTs). We examine the usefulness of local reactivity descriptors to predict the reactivities of different carbon/boron atomic sites on the external surface of the tubes. Electrostatic potentials VS(r) and average local ionization energies ĪS(r) are computed on the surface of the investigated BC3NTs. A general feature of the systems considered here is that the magnitudes of negative VS(r) associated with carbon atoms tend to be stronger when the boron atom is substituted with a phosphorous atom. In order to verify the surface reactivity pattern based on the chosen reactivity descriptors, we calculated the reaction energies for the interaction of an H+ ion or H radical with external surface of the (6,0) and (4,4) BC3NTs. It is clear that, for each nanotube studied, the reaction energies correlate well with the values of VS(r) and ĪS(r).

Structure and atomic numbering scheme for a pristine (6,0) BC3NT and b pristine (4,4) BC3NT

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Authors and Affiliations

  1. Deputy of Enviroment, Tehran, Iran

    Mohammad Alizadeh

  2. Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, PO Box 5513864596, Maragheh, Iran

    Mehdi D. Esrafili

  3. Department of Chemistry, Payame Noor University, Tehran, Iran

    Esmail Vessally

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  1. Mohammad Alizadeh
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  2. Mehdi D. Esrafili
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  3. Esmail Vessally
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Correspondence to Mehdi D. Esrafili.

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Alizadeh, M., Esrafili, M.D. & Vessally, E. Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study. J Mol Model 19, 4877–4886 (2013). https://doi.org/10.1007/s00894-013-1978-6

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  • DOI: https://doi.org/10.1007/s00894-013-1978-6

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