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The adsorption energetics of methanethiolate and benzenethiolate on Au(111) have been calculated using periodic Density Functional Theory (DFT), based on the SIESTA methodology, with an internal coordinates implementation for geometry input and structure optimization. Both molecules are covalently bound with interaction energies of 1.85 eV and 1.43 eV for methanethiolate and benzenethiolate, respectively. The preferred binding site is slightly offset from the bridge site in both cases towardsdoi:10.1080/08927020601052872 fatcat:6t5h6monojb2najwdgvq3px65u