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Adsorption of Mn atom on pristine and defected graphene: a density functional theory study

Journal of Molecular Modeling volume 23, Article number: 132 (2017) Cite this article

Abstract

The functionalization of graphene with transition metals is of great interest due to its wide range of applications, such as hydrogen storage, spintronics, information storage, etc. Due to its magnetic property adsorption of Mn atom on graphene has a high consequence on the electronic properties of graphene. The increase in size of the graphene sheet with hydrogen termination has a high impact on the transformation of electronic properties of the graphene sheet. Hence in this work, we investigate the size as well as change in structural and electronic properties of pristine/defective graphene sheets on adsorption of Mn atom using density functional theory methods. From the results obtained a higher adsorption energy value of 3.04 eV is found for Mn adatom on the defected graphene sheet than the pristine, 1.85 eV. It is subject to the coverage effect which decreases on increasing number of carbon atoms. Moreover, a decrease in energy gap is observed in pristine and defected graphene sheets with a high number of carbon atoms. The density of states illustrates the significant effect for hydrogen termination in the conduction band of the Mn adsorbed graphene sheet with low carbon atoms.

Mn adatom on graphene at different sites

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Acknowledgements

SV acknowledges the Department of Science and Technology (DST-SERB), Government of India for the financial support in the form of a project under Grant SR/FTP/PS-115/2011.

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Affiliations

  1. Department of Physics, Bharathiar University, Coimbatore, 641046, India

    V. S. Anithaa & R. Shankar

  2. Department of Medical Physics, Bharathiar University, Coimbatore, 641046, India

    S. Vijayakumar

Authors
  1. V. S. Anithaa
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  2. R. Shankar
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  3. S. Vijayakumar
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Corresponding author

Correspondence to S. Vijayakumar.

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Highlights

• Single penta-hepta defected sheet have Mn adsorption value nearer to Stone-Wales defected graphene sheet

• Defected graphene have high adsorption than the pristine graphene sheet in presence of hydrogen termination.

• Mn atom adsorption is high in the higher length of defected graphene sheet while the adsorption in both pristine and defected graphene with lower length is hindered by the hydrogen termination.

• Influence of the coverage effect on Mn adsorption is observed in both pristine and defected graphene sheet.

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Anithaa, V.S., Shankar, R. & Vijayakumar, S. Adsorption of Mn atom on pristine and defected graphene: a density functional theory study. J Mol Model 23, 132 (2017). https://doi.org/10.1007/s00894-017-3300-5

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  • DOI: https://doi.org/10.1007/s00894-017-3300-5

Keywords

  • Pristine and defected graphene
  • Size of graphene
  • Mn atom adsorption
  • Coverage effect
  • Density of states