Springe direkt zu Inhalt

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 SS bond when they adsorb on Au(111) surface.

Title
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT
Author
Fertitta, Eduardo and Voloshina, Elena and Paulus, Beate
Date
2013
Identifier
DOI: 10.1002/jcc.23484
Source(s)
Citation
J. Comput. Chem. 2014, 35, 204-213