A comparative DFT study of the interaction between Au-functionalized MoS2 and WSe2 monolayers and mercaptopyridine drugs: Applications to efficient drug delivery

Density functional theory approach is utilized to explore the adsorption of mercaptopyridine drugs on the Aufunctionalized MoS2 and WSe2 nanosheets. The most stable position of Au atom is on the hollow site of MoS2 and WSe2 monolayers. Our results suggested that the adsorptions of mercaptopyridine drugs on the Aufunctionalized MoS2 and WSe2 systems are more favorable than those on the non-functionalized systems. The band structure, recovery times and charge density difference analyses are applied to fully investigate the interaction mechanism. From the density of states calculations, we found that the adsorbing atoms interact with each other. Work functions are also calculated to scrutinize the sensitivity of nanomaterials towards drugs. The principal aim of this research is to develop a theoretical basis to describe the excellent capacity of Aufunctionalized MoS2 and WSe2 nanosheets for use in drug delivery systems of mercaptopyridine molecules.