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A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies

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Abstract

A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.

Computed surface electrostatic potential (a) and average ionization potential energy (b) of the (6,0) Si24C24H12 nanotube. Color ranges for VS(r), in kcal mol−1: red >22.91, yellow 3.83–22.91, green −15.25–3.82, blue <−15.25. Color ranges for Ī(r), in eV: red >11.35, yellow 9.63–11.35, green 7.91–9.63, blue <7.91. Black circles Surface maxima, blue surface minima.

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Authors and Affiliations

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

    Mehdi D. Esrafili

  2. Department of Chemistry, Kharazmi University, Mofatteh Avenue, Tehran, Iran

    Hadi Behzadi

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  1. Mehdi D. Esrafili
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  2. Hadi Behzadi
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Correspondence to Mehdi D. Esrafili.

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Esrafili, M.D., Behzadi, H. A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies. J Mol Model 19, 2375–2382 (2013). https://doi.org/10.1007/s00894-013-1787-y

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  • DOI: https://doi.org/10.1007/s00894-013-1787-y

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