The NBO, RDG and Quantum Study of Interaction of Mercaptopyridine Molecule with Be12O12

Beryllium oxide is one of the new nano-clusters that has a band gap in the rangeof 7.3–8.8 eV at the different chirality’s and is an insulator [1]. The theoreticalinvestigations reveal that the adsorption of various atoms alter significantly theelectronic structure, optical, and magnetic properties of Be12O12[2-3]. The aims of thisproject are to study the interaction of mercaptopyridine drug (MP) with the pristineBe12O12 at various configurations. The optimized parameters, adsorption energy,HOMO-LUMO orbital and other quantum molecular descriptors, reduced densitygradient (RDG), atom in molecule (AIM) and density of state (DOS) plots of the nanocluster are calculated for different configurations (see Fig 1). The AIM, NBO and RDGresults indicate that the adsorption of MP molecule on the surface of Be atoms ofnanoculster is more favourable than O atoms. On the other hand, the adsorption of MPmolecule the electrical, optical and magnetic properties of nano cluster altersignificantly from original values. The Be12O12 can be a good candidate to making asensor and adsorbent of MP.

Keywords:

Interaction , DOS , RDG , NBO , Mercaptopyridine