Abstract
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.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
