Abstract
The influence of the interaction model on the adsorption of butanethiolate on gold surfaces and nanocrystals has been studied with molecular dynamics simulations. The results obtained for three different head group sizes are compared to experiments. The use of the largest head group induces new organizations of the ligands in the case of nanocrystals and Au(100) surfaces, while no such difference is observed for Au(111). As a consequence, this model does not reproduce the higher surface coverage experimentally observed for nanocrystals. Our results show that the evaluation of the quality of force fields cannot be restricted to the study of specific surfaces. Some properties such as the occupation frequencies of adsorption sites markedly depend on the nanocrystal size.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.