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Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping: A DFT Investigation of Electronic Structure, AIM, NMR, NQR and NBO Analysis

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Abstract

Adsorption of the HCN molecule is very important in environment and industrial applications. The BeONT may be good candidate for HCN capture because of large surface. Unfortunately, BeONT shows limited HCN detection. Therefore, we investigate the possibility of HCN adsorption on Ca and Mg-doped BeONT by density functional theory calculations. It was found that HCN adsorption on doped nanotube has relatively higher adsorption energy as compared with the perfect one. Furthermore, there exists a strong adsorption between HCN molecule and doped nanotubes, which exhibited more active interaction and larger net charge transfer than that of pristine nanotube. As well as, calculated geometrical parameters and electronic properties for studied systems indicate that the Ca-doped BeONT and Mg-doped BeONT present high sensitivity to HCN, compared with the pristine BeONT. Theoretical results reveal that the adsorption of the HCN on the doped nanotube is influenced on the electronic conductance of the doped-BeONT. Therefore, Ca and Mg-doped nanotube can be considered as promising sensor for detecting HCN molecule. According to NBO analysis, electron flow is spontaneous from doped nanotube to HCN molecule.

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Acknowledgements

We perform some calculations with Saffron HPC cluster.

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Authors and Affiliations

  1. Chemistry Department, University of Birjand, Birjand, Iran

    Hamideh Ghiassi, Heidar Raissi & Mina Marvi

Authors
  1. Hamideh Ghiassi
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  2. Heidar Raissi
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  3. Mina Marvi
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Correspondence to Hamideh Ghiassi.

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Ghiassi, H., Raissi, H. & Marvi, M. Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping: A DFT Investigation of Electronic Structure, AIM, NMR, NQR and NBO Analysis. J Clust Sci 29, 101–110 (2018). https://doi.org/10.1007/s10876-017-1310-1

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  • DOI: https://doi.org/10.1007/s10876-017-1310-1

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