| Autor: |
Tamafo Fouégué AD; Department of Chemistry, Higher Teacher Training College Bertoua, The University of Bertoua, Bertoua, Cameroon., Tendongmo H; Department of Chemistry, Faculty of Science, University of Dschang, Dschang, Cameroon., Sakué Ngankam E; Department of Chemistry, Faculty of Science, The University of Maroua, Maroua, Cameroon., Abdoul Ntieche R; Department of Chemistry, Higher Teacher Training College Bertoua, The University of Bertoua, Bertoua, Cameroon. |
| Abstrakt: |
DeThe adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of B 12 N 12 and Al 12 N 12 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 B 12 N 12 , 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 B 12 N 12 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 B 12 N 12 to be more sensitive to the aminopyridines investigated than the Al 12 N 12 FLN from the theoretical point of view.Communicated by Ramaswamy H. Sarma. |
