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The responsive behavior of methanethiol and methylthiolate molecules on theAu(111) surface with an applied electrical potential is studied, and it isshown how the sulfur adsorption site, the S-H bond orientation and theinteracting energy change with an external electric field strength. Theelectron charge density corresponding to an electric field minus that obtainedin zero field, with zero-field optimal geometry, is calculated to explain theresponsive behavior. The interacting energy for the intact methanethioladsorption is larger than that for the dissociative one, showing that anexternal electric field can not make the hydrogen dissociate from the sulfur.

How does an external electrical field affect adsorption patterns of thiol and thiolate on the gold substrate ?