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Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase

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Abstract

Adsorption of arsenic ions, As (III and V), on the surface of fullerene-like B12N12 cage has been explored in vacuum and aqueous phase using density functional theory in terms of Gibbs free energies, enthalpies, geometry, and density of state analysis. It was found that these ions can be strongly chemisorbed on the surface of the cluster in both vacuum and aqueous phase, resulting in significant changes in its electronic properties so that the cluster transforms from a semi-insulator to a semiconductor. The solvent significantly affects the geometry parameters and electronic properties of the As/B12N12 complexes and the interaction between components is considerably weaker in the aqueous phase than that in the vacuum.

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Authors and Affiliations

  1. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran

    Javad Beheshtian

  2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran

    Ali Ahmadi Peyghan

  3. Physics group, Science Department, Islamic Azad University, Islamshahr Branch , P.O. Box: 33135-369, Islamshahr, Tehran, Iran

    Zargham Bagheri

Authors
  1. Javad Beheshtian
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  2. Ali Ahmadi Peyghan
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  3. Zargham Bagheri
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Correspondence to Ali Ahmadi Peyghan.

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Beheshtian, J., Peyghan, A.A. & Bagheri, Z. Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase. J Mol Model 19, 833–837 (2013). https://doi.org/10.1007/s00894-012-1626-6

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  • DOI: https://doi.org/10.1007/s00894-012-1626-6

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