The conformation of adsorbed poly (vinylimidazole) on gold surface: a molecular dynamics study

Abstract

This work is the continuation of our previous modeling results, where small polymeric unit adsorption properties on gold surface had been studied. In this report, the conformational features of long poly (vinylimidazole) (PVI) molecule on Au{111} facet has been examined by molecular dynamics method. We show that the long polymer binds to gold surface and more than 50% monomers are adsorbed on gold layer, where the adsorption energy value is estimated to be ~62.9 kJ/mol−1. Discussing the conformational aspects and statistics, Kuhn length, persistence length and characteristic ratio of polymeric chain have been determined and compared with literature results. It is stated that both for freely jointed chain and freely rotating chain models the characteristic ratio is ~3.5.