10.1007/s40097-016-0206-1

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

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  • Mahdi Rezaei-Sameti*1,
  • Negin Hemmati1,
  1. Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, IR
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Published in Issue 19-10-2016

How to Cite

Rezaei-Sameti, M., & Hemmati, N. (2016). N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study. Journal of Nanostructure in Chemistry, 6(4 (December 2016). https://doi.org/10.1007/s40097-016-0206-1
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Abstract

Abstract In this study, the electrical and structural parameters of pristine and 1Ca- and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2 O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2 O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2 O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2 O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2 O/BeONTs complex, and the N 2 O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy ( E 2 ) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

Keywords

  • BeONTs,
  • 1Ca- and 2Ca-doped,
  • Adsorption of N2O,
  • DFT,
  • ESP,
  • DOS
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