The responsive behavior of methanethiol and methylthiolate molecules on the Au(111) surface with an applied electrical potential is studied, and it is shown how the sulfur adsorption site, the S-H bond orientation and the interacting energy change with an external electric field strength. The electron charge density corresponding to an electric field minus that obtained in zero field, with zero-field optimal geometry, is calculated to explain the responsive behavior. The interacting energy for the intact methanethiol adsorption is larger than that for the dissociative one, showing that an external electric field can not make the hydrogen dissociate from the sulfur.
@article{arxiv.0901.0673,
title = {How does an external electrical field affect adsorption patterns of thiol and thiolate on the gold substrate ?},
author = {Jian-Ge Zhou and Quinton L. Williams},
journal= {arXiv preprint arXiv:0901.0673},
year = {2009}
}