Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by Al₁₂N₁₂ and B₁₂N₁₂ fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights

Abstract

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

Keywords:

• Fullerene-like nanocages
• aminopyridines
• adsorption
• DFT
• topological analysis

Disclosure statement

No potential conflict of interest was reported by the authors.

Funding

The author(s) reported there is no funding associated with the work featured in this article.

Authors’ contributions

TFAD and ANR conceived and designed the study, coordinated the study, reviewed and edited the paper. TFAD, TH and SNE carried out the molecular laboratory work, participated in data analysis, participated in the design of the study and drafted the manuscript. All authors gave final approval for publication.

Availability of data and material

All data are available upon request to the corresponding authors