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Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation

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Abstract

We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results obtained show that acetone is strongly bound to the outer surface of a (5,0) BNNT on the top site directly above the boron atom, with a binding energy of −96.16 kJ mol−1 and a B–O binding distance of 1.654 Å. Our first-principles calculations also predict that the ability of zigzag BNNTs to adsorb acetone is significantly stronger than the corresponding ability of zigzag CNTs. A comparative investigation of BNNTs with different diameters indicated that the ability of the side walls of the tubes to adsorb acetone decreases significantly for nanotubes with larger diameters. Furthermore, the stability of the most stable acetone/BNNT complex was tested using ab initio molecular dynamics simulation at room temperature.

First-principles calculations predict that acetone is strongly bound to the outer surfaces of BNNTs with a binding energy of −107.14 kJ mol−1. Comparison with the corresponding adsorption on CNTs reveals that the ability of BNNTs to adsorb acetone is about threefold that of CNTs.

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Acknowledgments

The authors gratefully acknowledge the support of this work provided by the Azad University of Ghaemshahr.

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Authors and Affiliations

  1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Masoud Darvish Ganji

  2. Department of Chemistry, Islamic Azad University, Central Tehran Branch, Young Research Club, Tehran, Iran

    Mahyar Rezvani

Authors
  1. Masoud Darvish Ganji
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  2. Mahyar Rezvani
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Correspondence to Masoud Darvish Ganji.

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Ganji, M.D., Rezvani, M. Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation. J Mol Model 19, 1259–1265 (2013). https://doi.org/10.1007/s00894-012-1668-9

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  • DOI: https://doi.org/10.1007/s00894-012-1668-9

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