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 range of 7.3–8.8 eV at the different chirality’s and is an insulator [1]. The theoretical investigations reveal that the adsorption of various atoms alter significantly the electronic structure, optical, and magnetic properties of Be12O12 [2-3]. The aims of this project are to study the interaction of mercaptopyridine drug (MP) with the pristine Be12O12 at various configurations. The optimized parameters, adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors, reduced density gradient (RDG), atom in molecule (AIM) and density of state (DOS) plots of the nano cluster are calculated for different configurations (see Fig 1). The AIM, NBO and RDG results indicate that the adsorption of MP molecule on the surface of Be atoms of nanoculster is more favourable than O atoms. On the other hand, the adsorption of MP molecule the electrical, optical and magnetic properties of nano cluster alter significantly from original values. The Be12O12 can be a good candidate to making a sensor and adsorbent of MP.Fig. 1 Optimized, HOMO-LUMO and RDG plot of MP adsorption on Be12O12