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Magnesium Oxide Nanotube as Potential Sensor for Cl2 Detection

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Abstract

Adsorption of chlorine on the external surface of Mg15O15 nanotube was studied by using density functional calculations in terms of adsorption energy, energy gap changes, charge transfer, structural deformation, etc. It was found that the electronic properties of the Mg15O15 nanotube are very high sensitive to the presence of Cl2 and the nanotube can significantly detect Cl2 molecules. Also, the Cl2 molecules have not a strong interaction with the nanotube to hinder the recovery of the nanotube. Based on calculated results, the Mg15O15 nanotube can be potential sensor for Cl2 molecules detection.

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

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

    Saeedeh Hashemian

Authors
  1. Mohammad T. Baei
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  2. Saeedeh Hashemian
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Hashemian, S. Magnesium Oxide Nanotube as Potential Sensor for Cl2 Detection. J Clust Sci 24, 915–926 (2013). https://doi.org/10.1007/s10876-013-0590-3

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  • DOI: https://doi.org/10.1007/s10876-013-0590-3

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