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

@article{Rastegar2013DFTSO,
  title={DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes},
  author={Somayeh F. Rastegar and Nasser L. Hadipour and Mohammad Bigdeli Tabar and Hamed Soleymanabadi},
  journal={Journal of Molecular Modeling},
  year={2013},
  volume={19},
  pages={3733-3740}
}
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… 
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  • Diccionario de provincialismos y barbarismos del Valle del Cauca y Quechuismos usados en Colombia
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