Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT

E. Fertitta, E. Voloshina, B. Paulus – 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[BOND]S bond when they adsorb on Au(111) surface.

Titel
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT
Verfasser
E. Fertitta, E. Voloshina, B. Paulus
Datum
2013
Kennung
10.1002/jcc.23484
Zitierweise
J. Comp. Chem., 2013, 35, 204 - 213
Art
Text
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