Abstract
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. 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.
Sign-in/Register to access full text options 
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 callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
