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Structural Chemistry

, Volume 30, Issue 1, pp 97–105 | Cite as

DFT study of arsine (AsH3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes

  • Javad Arasteh
  • Mohamad NasehEmail author
Original Research
  • 45 Downloads

Abstract

To find the possible way of adsorption and detecting the toxic gas of AsH3, we have studied the interactions between AsH3 molecule and modified (5,5) single-walled carbon nanotubes by using the method of density functional theory (DFT). The interaction distances, adsorption energies, and geometry and electronic changes of structures were investigated to explore the sensitivity of variety of models of single-walled carbon nanotubes (SWCNTs) with Fe doping, Stone-Wales defects, and a combination of them toward AsH3 molecule. From calculated results, it was found that AsH3 molecule was more likely to be absorbed on Fe-doped CNTs with relatively higher adsorption energy and higher charge transfer and shorter interaction distance compared with that on the pristine and defected SWCNTs.

Keywords

SWCNT Adsorption Stone-Wales defect Doping HOMO-LUMO gap 

Notes

Acknowledgments

The authors would like to thank the Islamic Azad University, Dezful Branch, for computational resources.

Funding information

This work was financially supported by the Islamic Azad University, Dezful Branch.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Authors and Affiliations

  1. 1.Department of Chemistry, Dezful BranchIslamic Azad UniversityDezfulIran

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