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DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes

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Abstract

The ability of pristine graphene (PG) and Al-doped graphene (AlG) to detect toxic acrolein (C3H4O) was investigated by using density functional calculations. It was found that C3H4O molecule can be adsorbed on the PG and AlG with adsorption energies about −50.43 and – v30.92 kcal mol−1 corresponding to the most stable configurations, respectively. Despite the fact that interaction of C3H4O has no obvious effects on the of electronic properties of PG, the interaction between C3H4O and AlG can induce significant changes in the HOMO/LUMO energy gap of the sheet, altering its electrical conductivity which is beneficial to sensor designing. Thus, the AlG may be sensitive in the presence of C3H4O molecule and might be used in its sensor devices. Also, applying an external electric filed in an appropriate orientation (almost stronger than 0.01 a.u.) can energetically facilitate the adsorption of C3H4O molecule on the AlG.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran

    Somayeh F. Rastegar & Nasser L. Hadipour

  2. Physics group, Science department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran

    Mohammad Bigdeli Tabar

  3. Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Hamed Soleymanabadi

Authors
  1. Somayeh F. Rastegar
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  2. Nasser L. Hadipour
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  3. Mohammad Bigdeli Tabar
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  4. Hamed Soleymanabadi
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Correspondence to Nasser L. Hadipour.

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Rastegar, S.F., Hadipour, N.L., Tabar, M.B. et al. DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes. J Mol Model 19, 3733–3740 (2013). https://doi.org/10.1007/s00894-013-1898-5

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  • DOI: https://doi.org/10.1007/s00894-013-1898-5

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