Surface dipole induced by alkanethiolate adsorbated on Au(111)

The surface dipoles induced by alkanethiolates adsorbated on Au(111) surface are studied by means of the state-of-the-art first-principles calculations. Two models of Alkanethiolate and Au adatom-alkanethiolate moieties on Au(111) surface are adapted in this work. Charge transfer from gold surface to alkanethiolate cause electrostatic dipoles on the gold surface. It was found that a net charge transfer of 0.09e ∼0.15e from gold surface to alkanethiolate molecules. Most of the transferred charge is accumulated in the carbon atom which is nearest to the sulfur atom.