Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study.

Noelia B Luque, Elizabeth Santos, Juan Andres, Frederik Tielens

UPMC Univ Paris 06, Laboratoire de Réactivité de Surface, Casier 178, 4, Place Jussieu, F-75005 Paris, France.

Langmuir : the ACS journal of surfaces and colloids 2011 Dec 6

filter terms:

Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate self-assembled monolayer adsorption process occurs preferentially on step edges. © 2011 American Chemical Society

Citation

Noelia B Luque, Elizabeth Santos, Juan Andres, Frederik Tielens. Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study. Langmuir : the ACS journal of surfaces and colloids. 2011 Dec 6;27(23):14514-21