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Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene

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Abstract

The functionalization of pristine and Stone-Wales defected BC3 nanosheets with a pyrene molecule was investigated using density functional theory. Frontier molecular analysis shows that the main interaction is π-π stacking, releasing energies in the range of 143.6 to 169.1 kJ mol−1. We predicted that after the functionalization process, the electrical conductance of the pristine sheet may be increased. Also, it modifies the work function of the pristine sheet and, as a consequence, its field-emission current densities may significantly enhance. However, the pyrene functionalization results in little change in the electronic properties of the defected sheet.

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Authors and Affiliations

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

    Ali Ahmadi Peyghan

  2. Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

    Maziar Noei

  3. Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

    Zargham Bagheri

Authors
  1. Ali Ahmadi Peyghan
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  2. Maziar Noei
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  3. Zargham Bagheri
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Correspondence to Ali Ahmadi Peyghan.

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Peyghan, A.A., Noei, M. & Bagheri, Z. Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene. J Mol Model 20, 2539 (2014). https://doi.org/10.1007/s00894-014-2539-3

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  • DOI: https://doi.org/10.1007/s00894-014-2539-3

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