Investigation of the Electronic Properties of BxCyNz Nanotubes with Cyano Radicals: A Theoretical Study

Th e interaction of CN radicals and effect of these radicals on the geometric and electronic structures of BC2N(6,0) zigzag nanotubes was studied by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. It is energetically favourable for the CN radicals to interact with nanotube through C atom. Our calculations indicated that CN radicals can be chemisorbed on BC2N nanotube. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. Th e AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, Th e BC2N nanotube can be used to as sensor for nanodevice applications.