Adsorption-induced surface stresses in alkanethiolate-au self-assembled monolayers.
First-principles calculations were employed to elucidate the origin of adsorption-induced surface stresses in alkanethiolate self-assembled monolayers on an Au(111) surface. Our results suggest a mechanism that accounts for the huge relief of the tensile stress compared to the bare surface in terms of a local rearrangement of surface Au atoms accompanying charge removal from the surface towards the Au-S bond. A purely interadsorbate interaction model is shown to be inconsistent with the anisotropy and the magnitude of the calculated stress.
Srinivasan
Varadharajan
V
Berkeley Nanoscience and Nanoengineering Institute, University of California, Berkeley, California 94720, USA.
Cicero
Giancarlo
G
Grossman
Jeffrey C
JC