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Investigating the response of Al12N12 and B12N12 fullerene-like nanocages toward X-aminopyridine (X = 2 and 3) molecules: DFT study
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Abstract
The adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of Al12N12 and B12N12 fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory. Results obtained from the topological analysis demonstrated that the APs strongly interact with the boron nitride FLN through B-N covalent interactions with energy values of -345.22 and -328.55 kJ/mol respectively after the adsorption of 2-AP and 3-AP. Moreover, all FLN@X-AP states investigated are spontaneously formed. A significant change in the HOMO-LUMO band gap of B12N12, with values of 22.01 and 32.71 % have been obtained after 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.
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Title: Investigating the response of Al12N12 and B12N12 fullerene-like nanocages toward X-aminopyridine (X = 2 and 3) molecules: DFT study
Description:
Abstract
The adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of Al12N12 and B12N12 fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory.
Results obtained from the topological analysis demonstrated that the APs strongly interact with the boron nitride FLN through B-N covalent interactions with energy values of -345.
22 and -328.
55 kJ/mol respectively after the adsorption of 2-AP and 3-AP.
Moreover, all FLN@X-AP states investigated are spontaneously formed.
A significant change in the HOMO-LUMO band gap of B12N12, with values of 22.
01 and 32.
71 % have been obtained after 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.
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