n-Alkyl Thiol Head Group Interactions with the Au(111) Surface
  State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc site, not the hcp site as has been recently reported. Further, we report results for chain length dependency and the electronic structure of the system. 
Y. Yourdshahyan, H.K. Zhang, and A.M. Rappe