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Journal Article

Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies

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Abufager, P., Soria, L. A., Martiaren, M., Reuter, K., & Busnengo, H. (2011). Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies. Chemical Physics Letters, 503(1-3), 71-74. doi:10.1016/j.cplett.2011.01.002.

Cite as: https://hdl.handle.net/21.11116/0000-000A-E1EB-F
We use Density-Functional Theory to investigate the structure and stability of a methylthiolate self-assembled monolayer (SAM) on Ag (1 1 1). Focusing on the role of substrate vacancies, we indeed find various structures with a reduced Ag-atom density in the outermost substrate layer that are significantly more stable than an unreconstructed SAM/substrate interface. The most stable structure exhibits a very small rumpling of the methylthiolate layer and a mean height of the anchoring S atoms above the surface that are both in excellent agreement with experiment. Previously reported discrepancies thus result from an insufficient configurational screening.