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.