Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT
Fertitta, Eduardo and Voloshina, Elena and Paulus, Beate – 2013
The adsorption of multivalent thiols on gold (111) surface was investigated using density functional theory applying the Perdew–Burke–Ernzerhof functional. Through the comparison of differences in energetics, structure and charge density distribution of a set of monodentate and polydentate thiols, we have described in detail the factors affecting the adsorption energy and the role played by the multivalence, which causes a decreasing of adsorption energy because of both electronic and steric hindrance effects. Finally, the comparison between the adsorption of 1,2‐ and 1,3‐disulfides revealed how the chain length may affect the cleavage of the SS bond when they adsorb on Au(111) surface.