Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by AlN and BN fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights.

DeThe adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of BN and AlN fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory. It came out from the study that all FLN@X-AP states investigated are spontaneously formed. Moreover, topological analysis demonstrated that the boron nitride FLN can strongly adsorbed the APs through B-N covalent interactions. A significant change in the HOMO-LUMO band gap of BN, with values of 22.01 and 32.71% have been obtained following the adsorption of 2-AP and 3-AP respectively. Accordingly, the conductivity of BN is greatly enhanced by the adsorption of the APs. The above mentioned observations, combined with those found from the analysis of dipole moments and molecular electrostatic potential maps predict BN to be more sensitive to the aminopyridines investigated than the AlN FLN from the theoretical point of view.Communicated by Ramaswamy H. Sarma.