Abstract
The interaction of many biomarker gas molecules on pure, AlB-doped and GaB-doped boron nitride nanotube was studied by the density functional theory method at the B3LYP/6-31+G(d) level of theory. Dimethylamine, carbon disulfide, acetone, dimethyl sulfide, hydrogen peroxide and formaldehyde were the studied gas molecules. The interaction has been studied from every possible side of the gas molecules. Dimethylamine and hydrogen peroxide are the gas molecules which adsorbed on the pure BN nanotube. All the gas molecules adsorbed on AlB-doped and GaB-doped BN nanotube except carbon disulfide. All the observed adsorption for the studied gas molecules was exothermic. The configurations of the gas molecules and nanotubes before and after adsorption, and also, the electronic and thermodynamic properties of the adsorptions were reported. So, we can consider the AlB-doped and GaB-doped BN nanotube as the promising material for sensing the biomarker gas molecules.
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This work was supported by Damghan University.
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Ameneh Izadi, Masoumi, S., Sadegh Afshari et al. A Promising Material for Selective Sensing Biomarker Gas Molecules. Russ. J. Phys. Chem. 94, 158–166 (2020). https://doi.org/10.1134/S003602442001029X
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DOI: https://doi.org/10.1134/S003602442001029X