Investigating the X-aminopyridine (X=2 and 3) molecules sensing by Al12N12 and B12N12 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 B12N12 and Al12N12 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 B12N12, 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 B12N12 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 B12N12 to be more sensitive to the aminopyridines investigated than the Al12N12 FLN from the theoretical point of view. Communicated by Ramaswamy H. Sarma

Automated summary

This study investigated the adsorption behavior of 2-aminopyridine and 3-aminopyridine on the external surface of B12N12 and Al12N12 fullerene-like nanocages through theoretical analysis. The results showed that all FLN@X-AP states were spontaneously formed and that the boron nitride FLN strongly adsorbed the APs through B-N covalent interactions. Furthermore, the adsorption of APs significantly changed the HOMO-LUMO band gap of B12N12, enhancing its conductivity.