a quantum, nbo, rdg study the interaction of cadmium ion with the pristine, c, p and c&p doped (4,4) armchair boron nitride nanotube (bnnts)

In this paper, by using of density function theory (dft), we have investigated the interaction and adsorption of cd+2 ion on the interior and exterior surface of pristine, c, p and c&p doped bnnts. the calculated results indicate that the adsorption of cd+2 is exothermic and is strong electrostatic type. inspection of quantum, natural bond orbital (nbo) and reduced density gradient (rdg) results confirm that the pristine and doped bnnts are a good candidate to making sensor and adsorbent of cd+2 in biological and environmental system.