Application of BC۲N Nanotubes as a Sensor in the Adsorption of CN Radicals

Air pollution by gas molecules threatens the life and health of the human beings on theplanet in many ways [۱]. Carbon nanotubes are porous materials with a high reactivity exteriorsurface, which makes them sensitive to molecular adsorption [۲,۳]. The electronic structures andtransport properties of CNTs can be modified by mechanical deformations; doping or topologicaldefects. Substituting CNTs with other elements like B and N can tune their electronic propertiesefficiently and lead to novel applications. Among various BxCyNz systems, the BC۲N is believedto be one of the most stable stoichiometries [۴]. The CN radical is an important molecule due toits role in combustion chemistry and atmospheric chemistry. The chemistry of cyanide is alsoimportant to understand the surface chemistry of C- and N-containing systemsn. this work, wehave investigated the adsorption behavior of the CN radicals on electronic properties of BC۲Nnanotube (BC۲NNT) by B۳LYP/۶-۳۱G(d) method. The results show that CN radicals can bechemically adsorbed on the nanotube. Based on the energy analysis, the most stable position ofCN radical on the nanotube is C۱ site. Also, the C-side complexes are more stable than the N-sidecomplexes. We investigated the effects of CN radicals adsorption on the electronic properties ofthe BC۲N nanotube. According to our calculations, band gap energy of the BC۲NNT decreaseswith increasing the number of CN radicals. It is predicted that the conductivity and reactivity ofnanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in allcomplexes charge transfer occurs from nanotube to CN radical. The AIM results show that, theXtube…YCN interaction has covalent nature. Generally, The BC۲N nanotube can be used to assensor for nanodevice applications.