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The electronic response of nano-sized tube of BeO to CO molecule: a density functional study

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Abstract

On the basis of density functional theory calculations, we have investigated the structural and electronic properties of the adsorption of one to four CO molecules on the exterior surface of a BeO nanotube (BeONT). It was found that a CO molecule prefers to be attached to a Be atom of the tube surface from its carbon head, releasing energy of 10.47 kcal/mol. Density of states analysis shows that HOMO/LUMO energy gap of the tube is highly sensitive to CO molecule so that it decreased by about 1.76 eV upon the adsorption of one molecule. The E g of CO/BeONT is decreased by increasing the number of the adsorbed CO molecules, indicating that it is also sensitive to the concentration of CO molecules.

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Authors and Affiliations

  1. Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran

    Marjaneh Samadizadeh

  2. Young Researchers and Elite club, Islamic Azad University, Central Tehran Branch, Tehran, Iran

    Somayeh F. Rastegar & Ali Ahmadi Peyghan

Authors
  1. Marjaneh Samadizadeh
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  2. Somayeh F. Rastegar
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  3. Ali Ahmadi Peyghan
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Correspondence to Ali Ahmadi Peyghan.

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Samadizadeh, M., Rastegar, S.F. & Peyghan, A.A. The electronic response of nano-sized tube of BeO to CO molecule: a density functional study. Struct Chem 26, 809–814 (2015). https://doi.org/10.1007/s11224-014-0548-6

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  • DOI: https://doi.org/10.1007/s11224-014-0548-6

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