Due to stability and high ordering, self-assembled monolayers (SAMs) have, enormous potential for various applications such as coating material, sensors, non-linear optical materials, catalysis and so on. Among them, alkanethiols (CH
3 (CH
2)
nSH) and dialkyl disulfides (CH
3 (CH
2)
nS-S (CH
2)
nCH
3) on Au (111) surfaces have been the most widely studied SAM systems because they are simple and easy to prepare even in air or in solution, as well as in vacuum. However, the adsorption states of these molecules, especially the interaction between the S head groups and the Au substrates, which partly determines the structure and its evolution of SAM, are still a matter of intense debate. In this work, we studied the adsorption state of dimethyl disulfide (DMDS, CH
3SSCH
3) and methylthiolate, the simplest dialkyl disulfide and thiolate, on the Au (111) surface using density functional theory (DFT) with repeated slab models. We find an excellent agreement of the computed and the experimental HREEL spectra, thus providing very strong support for our results.
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