The features of poly (vinylimidazole) adsorption on gold surface: a molecular dynamics study

The simulation of poly (vinylimidazole) (PVI) on Au {111} facet has been carried out to study the adsorption of polymer on gold surface. The molecular dynamics (MD) method has been utilized to get detailed information about the orientation of polymer on metal surface. Our results show that the polymer binds to gold surface via pyridinic nitrogen, and we found that the adsorbed nitrogen-gold distance is around 0.23 nm, which is in good agreement with existing data. The chemisorbed vinylimidazole molecules are mostly oriented perpendicular to gold surface, although the flat and slightly tilted configurational modes are also available. We obtained the adsorption energy value of ~ 59.8 kJ/mol −1 , which fitted well with other existing data.