DFT study of imidazoles adsorption on the grain boundary of Cu (100) surface

Density functional theory was used to investigate the adsorption of imidazole (IMD), benzotriazole (BTAH) and 2-mercaptobenzoxazole (MBO) on the grain boundary (GB) of Cu (100) surface. Results show that molecules prefer to adsorb on the grain boundary with the larger distortion degree and more adsorption sites. The main interaction of molecules and grain boundary is chemisorption through C, N, SCu bonds in both perpendicular and parallel modes....