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Paper   IPM / Nano-Sciences / 15458
School of Nano Science
  Title:   Gas molecules (CO, NH3, CO2) sensing with Polyaniline Emardline salt (PANI ES) : a turbo TDDFT study
  Author(s): 
1.  N. Hadian Jazi
2.  Email Abdolhosseini Sarsari
3.  N. Zare Dehnavi
  Status:   Submitted
  Journal:
  Year:  2018
  Supported by:  IPM
  Abstract:
The adsorption of gas molecules (CO, NH3, CO2 ) on Polyaniline Emeraldine salt has been performed to study gas sensing. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations have been carried out to compute the response mechanism of polyaniline emeraldine salt (PANI ES) oligoanalinines (with two to six rings) to gas molecules. The optimized geometry and electronic structure corresponding to molecule and complexes are computed with the pseudo-potential and full-potential methods. The absorption spectra corresponding to polyaniline emeraldine salt molecule and its complexes are calculated using TD-DFT. We found it out that the electronic and optical features corresponding to complexes show more sensitive to the NH3 adsorption. The optical absorption spectrum analysis was used for all ( nPANI ES-X ) and isolated nPANI ES. Then, the related spectrum indicates that the λmax is shifted red or blue, is affected by the kind of complex.

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