Abstract
Background: The adsorption of organic molecules on metal surfaces has a broad array of applications, from device engineering to medical diagnosis. The most extensively investigated class of metal–molecule complexes is the adsorption of thiols on gold.Results: In the present manuscript, we investigate the dependence of methylthiol adsorption structures and energies on the degree of unsaturation at the metal binding site. We designed an Au20 cluster with a broad range of metal site coordination numbers, from 3 to 9, and examined the binding conditions of methylthiol at the various sites.Conclusion: We found that despite the small molecular size, the dispersive interactions of the backbone are a determining factor in the molecular affinity for various sites. Kink sites were preferred binding locations due to the availability of multiple surface atoms for dispersive interactions with the methyl groups, whereas tip sites experienced low affinity, despite having low coordination numbers.
Highlights
The interactions between organic molecules and metallic surfaces have been the subject of significant interest in recent years, because of their fundamental relevance in a broad array of nanoscience applications
Despite the small size of the molecular backbones considered in this study, dispersive interactions held an important place in determining binding methylthiolate/Au binding strengths
Adsorption was strongest at the kink sites, at edge sites where strong methyl-Au dispersive interactions could be established with the bottom layer, and at sites where strong unsaturation was supplemented by favorable but weaker dispersive interactions
Summary
We investigate the dependence of methylthiol adsorption structures and energies on the degree of unsaturation at the metal binding site. We designed an Au20 cluster with a broad range of metal site coordination numbers, from 3 to 9, and examined the binding conditions of methylthiol at the various sites
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