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Optical and Electronic Properties of Al-Doped Mg12O12 Nanocluster: A Theoretical Study

  • Theoretical Inorganic Chemistry
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Abstract

Effects of A doping on the structural, optical, and electronic properties of Mg12O12 nanocluster have been investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. It is found that for all stable structures, the doped nanocluster with five Al atoms has a larger binding energy of −5.22 and −5.06 eV evaluated by M06-2X and B97D functional, respectively. Both M06-2X and B97D functional exhibited that the Al substituted at the Mg-site can alter the energy gap of the nanocluster in comparison with unstable O sites. With substituting four Al atoms at the Mg sites of the nanocluster, the changes in the energy gap is significantly large than other states. More details on the dopant effects, charge population and electronic structure evolution with the variation of the Al concentration of doping are discussed in the context.

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Acknowledgments

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

    E. Tazikeh Lemeski

  2. Physics Department, Faculty of Sciences, Golestan University, Gorgan, Iran

    Masoud Bezi Javan

  3. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran

    Alireza Soltani

  4. Young Researchers and Elite Club, Behshahr Branch, Islamic Azad University, Sari, Iran

    Zivar Azmoodeh

Authors
  1. E. Tazikeh Lemeski
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  2. Masoud Bezi Javan
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  3. Alireza Soltani
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  4. Zivar Azmoodeh
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Corresponding author

Correspondence to Alireza Soltani.

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Lemeski, E.T., Javan, M.B., Soltani, A. et al. Optical and Electronic Properties of Al-Doped Mg12O12 Nanocluster: A Theoretical Study. Russ. J. Inorg. Chem. 64, 762–769 (2019). https://doi.org/10.1134/S003602361906010X

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  • DOI: https://doi.org/10.1134/S003602361906010X

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