Theoretical Investigation of 6-Mercaptopurine Isomers' Adsorption on the Au(001) Surface: Revealing the Fate of Different Isomers.

Density functional theory (DFT) calculations were performed for the adsorption of different isomers of 6-mercaptopurine on the Au(001) surface. All of the configurations of four thione and two thiol isomers were considered. The results show that the thione isomers adsorbed more strongly on the Au(001) surface compared with the thiol ones.