Adsorption of multivalent alkylthiols on Au(111) surface: insights from DFT.
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 S-S bond when they adsorb on Au(111) surface.
Institut für Chemie und Biochemie-Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, D-14195, Berlin, Germany.
Edoardo
E
Fertitta
Elena
E
Voloshina
Beate
B
Paulus
Au (111); ab initio; adsorption; density functional theory; multivalence; thiols