Context: The adsorption of 1-vinyl-1,2,4-triazole monomers on Au(111) surface was investigated via molecular dynamics method. Our results indicate that the surface coverage varied depending on the concentration of the monomers. Specifically, as the concentration of the monomers increased, the surface coverage also increased. At the highest concentrations, we observed up to 73% coverage of the metal surface. We show that the 1-vinyl-1,2,4-triazole monomers display a strong adsorption on gold surface, and the monomer binds to metal surface via heterocyclic pyridine-like nitrogen, and the distance between near nitrogen to gold is estimated to be 0.25 nm. Note that upon the concentration increase, we track the different layers of adsorption.
Method: The 1-vinyl-1,2,4-triazole (VT) molecule was created using online resources of MOLVIEW. The Au {111} facet was taken from our previous simulation, and as a force field, the CHARMM-GOIP concept was used. As a water model, the SPC approach was used. The latest version of GROMACS with GPU support was used. The snapshots were generated with the VMD package.
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