QUANTUM CHEMICAL CORRELATION OF HOMO-LUMO GAP AND ADSORPTION ENERGY OF ZnO AND ZnS


Jinuraj KR , Ayisha Safeeda , Adarsh V K , Andrew Titus Manuel, Abdul Jaleel UC

ABSTRACT
The study focuses to understand the correlation between adsorption energy and band gap of nanoparticles like ZnO and ZnS during their adsorption onto biological systems. Simulated annealing and semi-empirical pm3 methods were applied using computational chemistry software HyperChem. The results of this experiment demonstrated that there exists a relationship between hydrogen adsorption, hydrogen bonding and energy band gap which would in turn be useful for developing promising nano medicines. This gains immense importance due to the growing need of nano medicines and nano bio-sensors due to their nano dimensions. 

Keywords: nanomedicines, hydrogen adsorption, semiemperical pm3, band gap, ZnO and ZnS nanoparticles