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Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN

  • Razieh Esfandiarpour
  • Mohammad Reza Hosseini
  • Nasser L. Hadipour
  • Aidin BahramiEmail author
Original Paper
  • 18 Downloads

Abstract

Hydrogen cyanide (HCN) adsorption on pristine and B–N doped biphenylene nanosheets was investigated by means of density functional theory calculations. According to biphenylene geometry, all distinct possible B–N substitutions were designed. Adsorption energy and electronic structure at the level of M062X/6-31 g (d,p) theory were computed for all possible geometries. Our results reveal that pristine biphenylene nanosheet is not a suitable candidate for HCN detection. Also, for B–N doping, the sensitivity of the nanosheet depends on the B–N doped configuration. One of these derivative structures shows higher sensitivity to HCN adsorption due to the greater change in electronic properties. Moreover, atoms in molecules and natural bond orbital analysis were performed to obtain more in-depth knowledge about the adsorption mechanism. The range of energy for interaction between HCN and the nanosheets belongs to physical adsorption.

Keywords

Adsorption Doping HCN biphenylene Density functional theory AIM NBO 

Notes

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryTarbiat Modares UniversityTehranIran
  2. 2.Department of ChemistryUrmia UniversityUrmiaIran

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