The electronic and structural responses of B12N12 nanocage toward the adsorption of some nonpolar X2 molecules: X = (Li, Be, B, N, O, F, Cl, Br, I): A DFT approach

Density functional theory calculations at the M06 with 6-311+G(d) and LANL2DZ basis sets were carried out to investigate the adsorption of some nonpolar X-2 molecules, X= (Li, Be, B, N, O, F, Cl, Br, I), on the B12N12 nanostructure to analyze the effects and aspects of nonpolarity properties upon adsorption processes. Certain aspects of the interfacial phenomena dependent on both structural and electronic characteristics of B12N12 associated with adsorption processes were analyzed using some electronic parameters as well as the Atoms in Molecules (AIM) investigation. According to obtained findings, the interaction of different nonpolar X-2 molecules with the external wall of B12N12 leads to remarkable differences in their structure and conductivity. It is obvious that except N-2 and F-2, B12N12 gain noticeable response to other investigated X-2 molecules and therefore, it is concluded that it can potentially regard as X-2 sensors. (C) 2017 Elsevier B.V. All rights reserved.