The investigation of interaction of Carbon monoxide with the pristine and Al-doped BNC2 nanotube: By DFT method

Document Type : Original Article

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Abstract

The aims of this project is to investigate the adsorption and interaction of CO gas with the pristine and Al-doped BNC2 nanotubes by using Density function theory at the B3LYP/6-31G(d) level of theory. For this purpose, we consider different configurations for adsorbing CO gas on the surface of nanotube. At the first step all considered models are optimized by using DFT methods. By using optimized models the structural parameters, adsorption energy, Quantum and thermodynamic parameters, AIM, NBO, NMR, and DOS plots are calculated by DFT methods and all results are analyzed. The thermodynamic results reveal that all adsorption process is unspontaneously and the adsorption energy of all models are positive and are not favorable in view thermodynamic point. The AIM results show that the type of binding between nanotube and CO gas is a weak van der walls. The HOMO and LUMO result display that the HOMO density are localized on the head of nanotube and LUMO density is localized on the down head of nanotube. The results of NBO, DOS, and ESP demonstrate that the pristine and Al-doped BNC2 nanotube is a good candidate to making CO gas sensor.

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References

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  • Receive Date: 12 July 2018
  • Revise Date: 12 August 2018
  • Accept Date: 17 September 2018

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