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Fluorination of BC3 nanotubes: DFT studies

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Abstract

We have studied the adsorption of atomic and molecular fluorines on a BC3 nanotube by using density functional calculations. It was found that the adsorption of atomic fluorine on a C atom of the tube surface is energetically more favorable than that on a B atom by about 0.97 eV. The adsorption of atomic fluorine on both C and B atoms significantly affects the electronic properties of the BC3 tube. The HOMO-LUMO energy gap is considerably reduced from 2.37 to 1.50 and 1.14 eV upon atomic F adsorption on B and C atoms, respectively. Molecular fluorine energetically tends to be dissociated on B atoms of the tube surface. The associative and dissociative adsorption energies of F2 were calculated to be about −0.42 and −4.79 eV, respectively. Electron emission density from BC3 nanotube surface will be increased upon both atomic and molecular fluorine adsorptions due to work function decrement.

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Authors and Affiliations

  1. Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

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

    Maziar Noei

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  1. Ali Ahmadi Peyghan
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  2. Maziar Noei
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Correspondence to Maziar Noei.

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Peyghan, A.A., Noei, M. Fluorination of BC3 nanotubes: DFT studies. J Mol Model 19, 3941–3946 (2013). https://doi.org/10.1007/s00894-013-1935-4

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  • DOI: https://doi.org/10.1007/s00894-013-1935-4

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