Abstract
Hydrazine is toxic material that is recently used in wide scale and so we need to develop efficient sensing systems with high flexibility, and low capital cost for control recognition the adsorption of such materials. The structural stability, electronic and magnetic properties of nanocomposite of Cu11MO12 (M = Cu, Ni and Co) have been analyzed in the present work. By employing the density functional theory DFT based on ab initio approach, we studied the effect of hydrazine on the magnetic and electronic properties of Cu11MO12 (M = Cu, Ni and Co). The interaction between N2H4 molecules with the sorbent clusters is attributed to the donation - back donation mechanism. Ni and Co doping may lead to increase in electric conductivity of the CuO nanocluster. The total magnetic moments (mu) showed that the magnetic moment of our clusters depends on the spin of electrons in 3d orbital and there is increase in the magnetic moment with substitution of Ni and Co. There is no change in the total magnetic moment as a result of the adsorption of hydrazine for Cu12O12 and Cu11NiO12 clusters while the change occurred only in Cu11CoO12 cluster. (C) 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license