Chemical interaction, self-ordering and corrosion inhibition properties of 2-mercaptobenzothiazole monolayers: DFT atomistic modeling on metallic copper

DFT calculations bringing atomic scale insight into the corrosion inhibition properties of 2-mercaptobenzothiazole on copper are reported. Energetic and electronic analysis show that both thione thiolate conformers strongly chemisorb oxide-free Cu(110) surfaces can self-order to form dense stable organic barriers saturating all Cu atoms topmost metal plane. Increasing monolayer density occurs at cost molecule deformations, but energy loss is compensated by layer cohesion energy. The vacancy creation higher with than monolayers, indicating more efficient mitigation dissolution adsorbed thiolate.