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Phenol interaction with different nano-cages with and without an electric field: a DFT study

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Abstract

The adsorption properties of the phenol molecule (C6H5OH) upon the outer surfaces of C24, B12P12, B12N12, Al12N12, and Al12P12 were investigated using density functional theory calculations. Our calculations reveal that the phenol molecule can be chemisorbed on the sidewalls of Al12N12 and Al12P12 with adsorption energies of −1.03 and −0.76 eV, respectively. While the adsorption energy of C6H5OH on Al12N12 is typically more than that of Al12P12 cluster. We also considered the adsorption of the C6H5OH molecule under a strong electric field over Al12N12. The results indicate that Al12N12 has high sensitivity to the phenol molecule in the presence of an electric field.

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Acknowledgments

We would like to thank the Jaber Ebne Hayyan Unique Industry researchers Company. We should also thank the Nanotechnology Working Group of Young Researchers and Elite Club of Islamic Azad University, Gorgan Branch, Iran.

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Authors and Affiliations

  1. Young Researchers and Elite Club, Islamic Azad University, Gorgan Branch, Gorgan, Iran

    Alireza Soltani & Mohammad Ramezani Taghartapeh

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

    Mohammad T. Baei

  3. Department of Chemistry, Islamic Azad University, Gorgan Branch, Gorgan, Iran

    E. Tazikeh Lemeski

  4. Ischemic Disorders Research Center, Golestan University of Medical Sciences, Gorgan, Iran

    Shamim Shojaee

Authors
  1. Alireza Soltani
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  2. Mohammad T. Baei
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  3. Mohammad Ramezani Taghartapeh
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  4. E. Tazikeh Lemeski
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  5. Shamim Shojaee
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Correspondence to Alireza Soltani.

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Soltani, A., Baei, M.T., Taghartapeh, M.R. et al. Phenol interaction with different nano-cages with and without an electric field: a DFT study. Struct Chem 26, 685–693 (2015). https://doi.org/10.1007/s11224-014-0504-5

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  • DOI: https://doi.org/10.1007/s11224-014-0504-5

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