Year: 2001
Type: article
Abstract: State-of-the-art first-principles calculations based on density-functional theory were performed on ${\mathrm{CH}}_{3}({\mathrm{CH}}_{2}{)}_{n\ensuremath{-}1}\mathrm{S}\ensuremath{-}\mathrm{Au}(111)$ systems. We show that the adsorption site of methylthiolate at a range of coverages on the Au(111) surface is the fcc site, not the hcp site as has been recently reported. Further, we report that increasing alkane chain length enhances the fcc site preference. Study of the electronic structure of the system underscores the importance of sulfur $3d$ orbitals to thiol chemisorption.
Authors: Y. Yourdshahyan, H. K. Zhang, A. M. Rappe
Institution: University of Pennsylvania
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2086468711