Effect of Li, Na and K atoms encapsulation on adsorption of CO on B12N12 nanocage

Special physical and chemical properties of possible fullerene-like structures and nanotubesconstructed of other elements rather than carbon, promote scientist in studying them byexperimental and theoretical efforts [1–2]. In particular, fullerene-like cages formed from III–V group elements have been theoretically predicted and experimentally synthesized [3].Especially the group III nitrides have been found to be important source of nanoscalematerials for their direct band gaps affording optical and electro-optical properties that are ofconsiderable importance to science and technology [4-5]. Among their applications, usage asgas sensor may be superior advantage of them. Various efforts were done to increasesensitivity of nanocage in adsorption and detection of gases [6-7]. Carbon monoxide is acolorless, odorless, and tasteless gas with high toxicity and usually remains undetectable untilit exposes its effects in injury or death. In this research the impurities of lithium, sodium andpotassium were inserted inside the B12N12 nanocage and the effect of these impurities on theability of these nanocages on CO sensing was calculated by DFT methods.